3-(4-chlorophenoxy)-2-hydroxypropyl carbamate

• ChemBase ID: 103113
• Molecular Formular: C10H12ClNO4
• Molecular Mass: 245.65958
• Monoisotopic Mass: 245.04548555
• SMILES: NC(=O)OCC(O)COc1ccc(Cl)cc1
• Canonical SMILES: OC(COC(=O)N)COc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)
• InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-2-hydroxypropyl carbamate
• IUPAC Traditional name: chlorphenesin carbamate
• Synonyms: 3-[4-Chlorophenoxy]-1,2-propanediol-1-carbamate; CHLORPHENESIN CARBAMATE; Chlorphenesin

Database IDs

• CAS Number: 886-74-8
• EC Number: 212-954-7
• PubChem SID: 162090188
• PubChem CID: 2724
• CHEBI ID: 3642
• ATC CODE: D01AE07
• CHEMBL: 607710
• Chemspider ID: 2623
• KEGG ID: D00770
• Unique Ingredient Identifier: I670DAL4SZ
• Wikipedia Title: Chlorphenesin

CALCULATED PROPERTIES

• Acid pKa: 13.586994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2067622
• LogD (pH = 7.4): 1.206762
• Log P: 1.2067622
• Molar Refractivity: 57.409 cm^3
• Polarizability: 22.874603 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-92 °C (186.8-197.6°F); 88-91°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EZ2975000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Pharmacology Properties

• Excretion: urine

DETAILS

MP Biomedicals - 02150662

m.p. 88-91°C
White crystalline powder
An antifungal agent and a smooth muscle relaxant.