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

• ChemBase ID: 804635
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C(CCCC1)(C)N)C(=O)O
• Canonical SMILES: OC(=O)C1CCCCC1(C)N
• InChI: InChI=1S/C8H15NO2/c1-8(9)5-3-2-4-6(8)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)
• InChIKey: QGQOGLOVEDHNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 791764-65-3

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

Product Information

• Purity: 98%