2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 242463
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1(C(=O)O)C(N)(C)CCCC1.Cl
• Canonical SMILES: OC(=O)C1CCCCC1(C)N.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-8(9)5-3-2-4-6(8)7(10)11;/h6H,2-5,9H2,1H3,(H,10,11);1H
• InChIKey: RIKSICCAWWEQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride
• Synonyms: 2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride; CIS-2-AMINO-2-METHYL-CYCLOHEXANECARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 202921-88-8
• MDL Number: MFCD22741188
• PubChem SID: 164298373
• PubChem CID: 53396865

CALCULATED PROPERTIES

• Acid pKa: 4.2185054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4478105
• LogD (pH = 7.4): -1.4298954
• Log P: -1.4301761
• Molar Refractivity: 41.6571 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.222

Product Information

• Purity: 95%; 98%