methyl 1-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 253704
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(C1(N)CCCCC1)OC.Cl
• Canonical SMILES: COC(=O)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-7(10)8(9)5-3-2-4-6-8;/h2-6,9H2,1H3;1H
• InChIKey: MTPXRXOMKRLUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09264353
• PubChem SID: 164309614
• PubChem CID: 22645079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1300755
• LogD (pH = 7.4): 0.54039246
• Log P: 1.0258362
• Molar Refractivity: 41.8265 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%
• Salt Data: HCl