ethyl 1-aminocyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 259371
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(C1(N)CCCCC1)OCC.Cl
• Canonical SMILES: CCOC(=O)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-12-8(11)9(10)6-4-3-5-7-9;/h2-7,10H2,1H3;1H
• InChIKey: YBPDXXIYJYURHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63203-48-5
• MDL Number: MFCD07366916
• PubChem SID: 164315281
• PubChem CID: 11241228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77298284
• LogD (pH = 7.4): 0.8974222
• Log P: 1.3826442
• Molar Refractivity: 46.5751 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

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%