ethyl 4-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 797896
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: Cl.C1(CCC(CC1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCC(CC1)N.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h7-8H,2-6,10H2,1H3;1H
• InChIKey: UPVSMFHQPMRMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminocyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-aminocyclohexane-1-carboxylate hydrochloride
• Synonyms: Trans-ethyl 4-aminocyclohexanecarboxylate hydrochloride

Database IDs

• CAS Number: 2084-28-8

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

Product Information

• Purity: 97%