rel-methyl (1r,4r)-4-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 797036
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: Cl.[C@@H]1(CC[C@@H](CC1)N)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC[C@H](CC1)N.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)6-2-4-7(9)5-3-6;/h6-7H,2-5,9H2,1H3;1H/t6-,7-
• InChIKey: NHAYDXCUCXRAMF-MEZFUOHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-methyl (1r,4r)-4-aminocyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: rel-methyl (1r,4r)-4-aminocyclohexane-1-carboxylate hydrochloride
• Synonyms: Methyl trans-4-aMinocyclohexanecarboxylate hydrochloride

Database IDs

• CAS Number: 61367-07-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4854844
• LogD (pH = 7.4): -2.2000215
• Log P: 0.54245025
• Molar Refractivity: 41.942 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%