ethyl (1s,4s)-4-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 294902
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: O=C([C@H]1CC[C@@H](N)CC1)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@@H]1CC[C@@H](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/t7-,8+
• InChIKey: UPVSMFHQPMRMLP-KVZVIFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1s,4s)-4-aminocyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (1s,4s)-4-aminocyclohexane-1-carboxylate hydrochloride
• Synonyms: cis-Ethyl 4-aminocyclohexanecarboxylate hydrochloride

Database IDs

• CAS Number: 61367-17-7
• PubChem SID: 180680433
• PubChem CID: 11586508

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: 95+%