methyl 3-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 240503
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(C1CC(N)CCC1)OC.Cl
• Canonical SMILES: COC(=O)C1CCCC(C1)N.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)6-3-2-4-7(9)5-6;/h6-7H,2-5,9H2,1H3;1H
• InChIKey: OOFXENVWECZJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminocyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-aminocyclohexane-1-carboxylate hydrochloride
• Synonyms: methyl 3-aminocyclohexane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22392158
• PubChem SID: 164296413
• PubChem CID: 13216967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4852107
• LogD (pH = 7.4): -2.1889102
• 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
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%