Isotretinoin

Description

Isotretinoin · CAS 4759-48-2 · C20H28O2. UNII EH28UP18IF. Boiling Point: 462.8; Melting Point: 372 to 374 °F (NTP, 1992); Melting Point: 189-190.

Identification

CAS Registry Number	4759-48-2
PubChem CID	5282379
Molecular formula	C20H28O2
IUPAC name	(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
UNII (FDA)	EH28UP18IF

Computed Descriptors

Molecular Weight	300.4
XLogP3	6.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	300.208930132
Monoisotopic Mass	300.208930132
Topological Polar Surface Area	37.3
Heavy Atom Count	22
Formal Charge	0

Physical & Chemical Properties

Boiling Point	462.8
Melting Point	372 to 374 °F (NTP, 1992)
Melting Point	189-190
Melting Point	174-175 °C
Solubility	0.00477mg/mL
LogP	5.66
Dissociation Constants	5.15
Dissociation Constants	~4

Physical description & handling notes

• Cis-retinoic acid is a yellow-orange to orange crystalline powder; orange-brown chunky solid. (NTP, 1992)
• Solid
• Yellow crystals or reddish-orange plates from isopropyl alcohol
• Yellowish to orange crystalline powder
• less than 1 mg/mL at 72 °F (NTP, 1992)
• Insoluble in water

GHS Hazard Classification

Reported hazard statements	H315 (30.7%), H319 (31.4%), H335 (30.1%), H360 (100%), H400 (71.2%), H410 (71.9%)

Documented Uses

• Dermatologic Agents; Teratogens
• Use (kg; approx.) in Germany (2009): >250
• Consumption (g per capita; approx.) in Germany (2009): 0.00305
• Consumption (g per capita) in the USA (2002): 0.00489
• Preparation ... R. Lucci, European Patent Office patent 1111325; idem, United States of America patent 4556518 (1984, 1985 both to Hoffmann-La Roche).
• Isotretinoin is indicated to treat severe recalcitrant nodular acne and patients ≥12 years enrolled in the iPLEDGE program.

Synonyms

Isotretinoin; 13-cis-Retinoic acid; 4759-48-2; Accutane; 13-cis-Vitamin A acid; Neovitamin A acid; Claravis; Roaccutane; 13-cis retinoic acid; Amnesteem; Isotrex; Sotret; Isotretinoine; Roaccutan; Teriosal; isotretinoino

Frequently Asked Questions

What are the CAS number and molecular formula of Isotretinoin?

CAS 4759-48-2; molecular formula C20H28O2; molecular weight — g/mol.

What other names is Isotretinoin known by?

Isotretinoin, 13-cis-Retinoic acid, 4759-48-2, Accutane, 13-cis-Vitamin A acid, Neovitamin A acid.

Is Isotretinoin classified as hazardous?

Hazard statements reported: H315, H319, H335, H360, H400.

What are the key physical properties of Isotretinoin?

Boiling Point: 462.8; Melting Point: 372 to 374 °F (NTP, 1992); Melting Point: 189-190; Melting Point: 174-175 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.