ethyl 4-aminocyclohexane-1-carboxylate

• ChemBase ID: 260938
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C1CCC(N)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCC(CC1)N
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8H,2-6,10H2,1H3
• InChIKey: WASRJUXSLHUONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 4-aminocyclohexane-1-carboxylate
• Synonyms: ethyl 4-aminocyclohexane-1-carboxylate; 4-Amino-cyclohexanecarboxylic acid ethyl ester

Database IDs

• CAS Number: 51498-33-0
• MDL Number: MFCD01995051
• PubChem SID: 164316848
• PubChem CID: 409963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1286764
• LogD (pH = 7.4): -1.8432137
• Log P: 0.8992582
• Molar Refractivity: 46.6906 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): 0.755

Product Information

• Purity: 95%