methyl N-(4-hydroxycyclohexyl)carbamate

• ChemBase ID: 285890
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NC1CCC(CC1)O)OC
• Canonical SMILES: COC(=O)NC1CCC(CC1)O
• InChI: InChI=1S/C8H15NO3/c1-12-8(11)9-6-2-4-7(10)5-3-6/h6-7,10H,2-5H2,1H3,(H,9,11)
• InChIKey: IEHFLEPPWSZXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-hydroxycyclohexyl)carbamate
• IUPAC Traditional name: methyl N-(4-hydroxycyclohexyl)carbamate
• Synonyms: methyl N-(4-hydroxycyclohexyl)carbamate

Database IDs

• MDL Number: MFCD12179585
• PubChem SID: 180671421
• PubChem CID: 43394057

CALCULATED PROPERTIES

• Acid pKa: 14.888502
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22523087
• LogD (pH = 7.4): 0.22523086
• Log P: 0.22523087
• Molar Refractivity: 43.6699 cm^3
• Polarizability: 17.315302 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%