methyl 1-(aminomethyl)cyclohexane-1-carboxylate

• ChemBase ID: 801058
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(CCCCC1)(C(=O)OC)CN
• Canonical SMILES: NCC1(CCCCC1)C(=O)OC
• InChI: InChI=1S/C9H17NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-7,10H2,1H3
• InChIKey: ACVKFIYOVXQWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(aminomethyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 1-(aminomethyl)cyclohexane-1-carboxylate
• Synonyms: 1-Aminomethyl-cyclohexanecarboxylic acid methyl ester

Database IDs

• CAS Number: 88319-43-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7642952
• LogD (pH = 7.4): -0.6966664
• Log P: 1.2044119
• Molar Refractivity: 46.5482 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%