Sinigrin monohydrate (CAS 3952-98-5) — formula C10H17NO9S2, molecular weight 359.4; category organic chemicals.
Sinigrin monohydrate (CAS 3952-98-5) is a chemical raw material in the organic chemicals category. Its molecular formula C10H17NO9S2 comprises 10 C, 17 H, 1 N, 9 O, 2 S atoms. Its molecular weight is about 359.4. Reported physicochemical data: melting point around 125 - 127 °C, LogP about -1.1. As a sourcing and distribution partner we help locate and compare this item across domestic and cross-border channels, arranging samples and batch orders with full COA and compliance files.
| CAS Number | 3952-98-5 |
|---|---|
| Molecular Formula | C10H17NO9S2 |
| Molecular Weight | 359.4 |
| Melting Point | 125 - 127 °C |
| LogP | -1.1 |
| Category | Organic Chemicals |
Sinigrin monohydrate is a carbon-based organic compound with CAS registry number 3952-98-5 and molecular formula C10H17NO9S2 (molecular weight 359.4), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 3952-98-5
Its molecular formula C10H17NO9S2 comprises 10 C, 17 H, 1 N, 9 O, 2 S atoms.
Also known as: Sinigrin monohydrate · 黑芥子苷一水合物
Category: organic chemicals
The CAS registry number of Sinigrin monohydrate is 3952-98-5.
Molecular formula C10H17NO9S2, molecular weight 359.4.
It is also registered under: Sinigrin monohydrate, 黑芥子苷一水合物.
Category: Organic Chemicals.
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Independent reference data for Sinigrin monohydrate (CAS 3952-98-5), compiled from public chemistry databases.
| CAS Registry Number | 3952-98-5 |
|---|---|
| PubChem CID | 6911854 |
| Molecular formula | C10H17NO9S2 |
| IUPAC name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate |
| UNII (FDA) | 50UM64RMBJ |
| Molecular Weight | 359.4 |
|---|---|
| XLogP3 | -1.1 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 7 |
| Exact Mass | 359.03447347 |
| Monoisotopic Mass | 359.03447347 |
| Topological Polar Surface Area | 200 |
| Heavy Atom Count | 22 |
| Melting Point | 125 - 127 °C |
|---|
Myronate; [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate; CHEBI:79317; NSC-90774; NSC-407279; ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-N-sulfooxybut-3-enimidothioate; DTXSID30427761; RefChem:886355; DTXCID701769161; Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-; 223-545-8; 3952-98-5; 50UM64RMBJ; Sinigrin; Myronic acid; 534-69-0
| GHS notification summary | 50% (2 / 4) |
|---|
| GHS notification summary | 50% (2 / 4) |
|---|---|
| Reported hazard statements | H315 (25%), H317 (25%), H319 (25%), H335 (25%) |
This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
Sinigrin monohydrate · CAS 3952-98-5 · C10H17NO9S2. UNII 50UM64RMBJ. Melting Point: 125 - 127 °C.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 黑芥子苷一水合物