methyl 2-amino-2-methylcyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 243698
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1(C(=O)OC)C(N)(C)CCCC1.Cl
• Canonical SMILES: COC(=O)C1CCCCC1(C)N.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-9(10)6-4-3-5-7(9)8(11)12-2;/h7H,3-6,10H2,1-2H3;1H
• InChIKey: UHPJVFSZUREVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-methylcyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-methylcyclohexane-1-carboxylate hydrochloride
• Synonyms: methyl 2-amino-2-methylcyclohexane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22578731
• PubChem SID: 164299608
• PubChem CID: 71757316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0319216
• LogD (pH = 7.4): -1.3413799
• Log P: 0.97893435
• Molar Refractivity: 46.4262 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

• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%