methyl 4-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 271273
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(C1CCC(N)CC1)OC.Cl
• Canonical SMILES: COC(=O)C1CCC(CC1)N.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)6-2-4-7(9)5-3-6;/h6-7H,2-5,9H2,1H3;1H
• InChIKey: NHAYDXCUCXRAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminocyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-aminocyclohexane-1-carboxylate hydrochloride
• Synonyms: methyl 4-aminocyclohexane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11870896
• PubChem SID: 164327183
• PubChem CID: 18521575

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4854844
• LogD (pH = 7.4): -2.2000215
• Log P: 0.54245025
• Molar Refractivity: 41.942 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.226

Product Information

• Purity: 95%