methyl 1-amino-4-methylcyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 260147
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1(C(=O)OC)(CCC(CC1)C)N.Cl
• Canonical SMILES: COC(=O)C1(N)CCC(CC1)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7-3-5-9(10,6-4-7)8(11)12-2;/h7H,3-6,10H2,1-2H3;1H
• InChIKey: LPUQAOKDLBYURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-amino-4-methylcyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-amino-4-methylcyclohexane-1-carboxylate hydrochloride
• Synonyms: methyl 1-amino-4-methylcyclohexane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD12197129
• PubChem SID: 164316057
• PubChem CID: 21873084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84253925
• LogD (pH = 7.4): 0.8278144
• Log P: 1.3128552
• Molar Refractivity: 46.3751 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%