methyl 1-aminocyclohexane-1-carboxylate

• ChemBase ID: 19297
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(C1(N)CCCCC1)OC
• Canonical SMILES: COC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3
• InChIKey: KRDTUMQGDPZWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-aminocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 1-aminocyclohexane-1-carboxylate
• Synonyms: 1-Amino-cyclohexanecarboxylic acid methyl ester

Database IDs

• CAS Number: 4507-57-7
• MDL Number: MFCD08686793
• PubChem SID: 160982604
• PubChem CID: 4048819

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false