当归素（CAS 523-50-2）：分子式 C11H6O3、分子量 186.16。
| CAS号 | 523-50-2 |
|---|---|
| 分子式 | C11H6O3 |
| 分子量 | 186.16 |
| 熔点 | 140 °C |
| 沸点 | 360.00 to 362.00 °C. @ 760.00 mm Hg |
| LogP | log Kow = 2.08 |
| 应用领域 | Uses: Found in many plants traditionally used as herbal remedies、Highly fluorescent、[HSDB] Present in plants of the Umbelliferae family、Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis、[IARC]、MEDICATION、Angelicin is used as tranquilliser、sedative、or anticonvulsant. (L579)、Methods of Manufacturing: We have developed two practical one-step syntheses of 2、3-dihydro-3-hydroxy-2-hydroxyalkylbenzofurans from readily available optically pure alpha、beta-epoxy aldehydes. Electron-deficient resorcinols react with epoxy aldehydes using either Cs2CO3 in DMF or KOH、CaCl2 in MeOH to give adducts 13、16、18、20、21、and brosimacutin G (6t). Grignard reagents prepared by low-temperature halogen-metal exchange of acetoxy iodocoumarins 35d and 40 and acetoxy bromonaphthalene 41 add to epoxy aldehyde (S)-26 to complete the first syntheses of vaginidiol (7c)、vaginol (7t)、smyrindiol (8c)、xanthoarnol (8t)、and avicenol A (9t). Acid-catalyzed fragmentation of vaginidiol or vaginol provides angelicin、while that of smyrindiol or xanthoarnol affords psoralen. In both cases、the trans isomers fragment only twice as fast as the cis isomers、possibly through the intermediacy of a common benzylic cation. This may have implications for the biosynthesis of angelicin and psoralen.、General Manufacturing Information: Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins、including hematoporphyrin derivatives (HPD)、are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range.、Psoralens |
登记用途：Uses: Found in many plants traditionally used as herbal remedies、Highly fluorescent、[HSDB] Present in plants of the Umbelliferae family、Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis、[IARC]、MEDICATION、Angelicin is used as tranquilliser、sedative、or anticonvulsant. (L579)、Methods of Manufacturing: We have developed two practical one-step syntheses of 2、3-dihydro-3-hydroxy-2-hydroxyalkylbenzofurans from readily available optically pure alpha、beta-epoxy aldehydes. Electron-deficient resorcinols react with epoxy aldehydes using either Cs2CO3 in DMF or KOH、CaCl2 in MeOH to give adducts 13、16、18、20、21、and brosimacutin G (6t). Grignard reagents prepared by low-temperature halogen-metal exchange of acetoxy iodocoumarins 35d and 40 and acetoxy bromonaphthalene 41 add to epoxy aldehyde (S)-26 to complete the first syntheses of vaginidiol (7c)、vaginol (7t)、smyrindiol (8c)、xanthoarnol (8t)、and avicenol A (9t). Acid-catalyzed fragmentation of vaginidiol or vaginol provides angelicin、while that of smyrindiol or xanthoarnol affords psoralen. In both cases、the trans isomers fragment only twice as fast as the cis isomers、possibly through the intermediacy of a common benzylic cation. This may have implications for the biosynthesis of angelicin and psoralen.、General Manufacturing Information: Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins、including hematoporphyrin derivatives (HPD)、are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range.、Psoralens。
当归素 是一种化工化合物，登记 CAS 号为 523-50-2，分子式 C11H6O3（分子量 186.16）。
登记 CAS 号：523-50-2
其分子式 C11H6O3 由 11 个碳、6 个氢、3 个氧 组成。
别名/同义词：当归素 · angelicin · isopsoralen
当归素 的 CAS 登记号为 523-50-2。
分子式 C11H6O3，分子量 186.16。
别名/同义词：当归素、angelicin、isopsoralen。
登记用途：Uses: Found in many plants traditionally used as herbal remedies、Highly fluorescent、[HSDB] Present in plants of the Umbelliferae family、Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis、[IARC]、MEDICATION、Angelicin is used as tranquilliser、sedative、or anticonvulsant. (L579)、Methods of Manufacturing: We have developed two practical one-step syntheses of 2、3-dihydro-3-hydroxy-2-hydroxyalkylbenzofurans from readily available optically pure alpha、beta-epoxy aldehydes. Electron-deficient resorcinols react with epoxy aldehydes using either Cs2CO3 in DMF or KOH、CaCl2 in MeOH to give adducts 13、16、18、20、21、and brosimacutin G (6t). Grignard reagents prepared by low-temperature halogen-metal exchange of acetoxy iodocoumarins 35d and 40 and acetoxy bromonaphthalene 41 add to epoxy aldehyde (S)-26 to complete the first syntheses of vaginidiol (7c)、vaginol (7t)、smyrindiol (8c)、xanthoarnol (8t)、and avicenol A (9t). Acid-catalyzed fragmentation of vaginidiol or vaginol provides angelicin、while that of smyrindiol or xanthoarnol affords psoralen. In both cases、the trans isomers fragment only twice as fast as the cis isomers、possibly through the intermediacy of a common benzylic cation. This may have implications for the biosynthesis of angelicin and psoralen.、General Manufacturing Information: Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins、including hematoporphyrin derivatives (HPD)、are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range.、Psoralens。
当归素（CAS 523-50-2）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 523-50-2 |
|---|---|
| PubChem CID | 10658 |
| Molecular formula | C11H6O3 |
| IUPAC name | furo[2,3-h]chromen-2-one |
| UNII (FDA) | CZZ080D7BD |
| Molecular Weight | 186.16 |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 186.031694049 |
| Monoisotopic Mass | 186.031694049 |
| Topological Polar Surface Area | 39.4 |
| Heavy Atom Count | 14 |
| Boiling Point | 360.00 to 362.00 °C. @ 760.00 mm Hg |
|---|---|
| Melting Point | 140 °C |
| Melting Point | 138 - 139.5 °C |
| Solubility | In water, 20 mg/L |
| Vapor Pressure | 0.0000224 [mmHg] |
| LogP | log Kow = 2.08 |
| LogP | 2.08 |
Angelicin; 523-50-2; ISOPSORALEN; Angecin; Furo(2,3-h)coumarin; 2H-Furo[2,3-H]-1-benzopyran-2-one; Angelicin (coumarin derivative); 2H-Furo(2,3-H)-1-benzopyran-2-one; Furo(5',4':7,8)coumarin; 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone; CZZ080D7BD; DTXSID00200321; 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone; Angelicin plus ultraviolet A radiation; NSC-404563; Furo[5',4':7,8]coumarin
| Reported hazard statements | H302 (100%), H312 (90.5%), H315 (100%), H319 (100%), H332 (90.5%), H335 (97.6%), H351 (90.5%) |
|---|
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (90.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
isopsoralen · CAS 523-50-2 · C11H6O3. UNII CZZ080D7BD. Boiling Point: 360.00 to 362.00 °C. @ 760.00 mm Hg; Melting Point: 140 °C; Melting Point: 138 - 139.5 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: angelicin