methyl 4-aminocyclohexane-1-carboxylate

• ChemBase ID: 261191
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(C1CCC(N)CC1)OC
• Canonical SMILES: COC(=O)C1CCC(CC1)N
• InChI: InChI=1S/C8H15NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7H,2-5,9H2,1H3
• InChIKey: FFKGMXGWLOPOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01995050
• PubChem SID: 164317101
• PubChem CID: 422580

CALCULATED PROPERTIES

• 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
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.226

Product Information

• Purity: 95%