methyl 2-(1-aminocyclohexyl)acetate

• ChemBase ID: 285856
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(C(=O)OC)C1(N)CCCCC1
• Canonical SMILES: COC(=O)CC1(N)CCCCC1
• InChI: InChI=1S/C9H17NO2/c1-12-8(11)7-9(10)5-3-2-4-6-9/h2-7,10H2,1H3
• InChIKey: RLMHBOGYHKMLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-aminocyclohexyl)acetate
• IUPAC Traditional name: methyl 2-(1-aminocyclohexyl)acetate
• Synonyms: methyl 2-(1-aminocyclohexyl)acetate; (1-Amino-cyclohexyl)-acetic acid methyl ester

Database IDs

• CAS Number: 178242-64-3
• MDL Number: MFCD07784119
• PubChem SID: 180671387
• PubChem CID: 10749699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.052414
• LogD (pH = 7.4): -1.3622996
• Log P: 0.95847046
• Molar Refractivity: 46.3757 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%; 97%