rel-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 815919
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: Cl.[C@@H]1([C@H](CCCC1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CCCC[C@@H]1N.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m1./s1
• InChIKey: XMQSOBPCWYVZSW-WLYNEOFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: rel-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate hydrochloride
• Synonyms: ETHYL CIS-2-AMINO-1-CYCLOHEXANECARBOXYLATE HYDROCHLORIDE

Database IDs

• CAS Number: 1127-99-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9396284
• LogD (pH = 7.4): -1.0599705
• Log P: 1.0551656
• Molar Refractivity: 46.5366 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: 98%