2-amino-2-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 804636
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(C(CCC1)(C)N)C(=O)O
• Canonical SMILES: OC(=O)C1CCCC1(C)N
• InChI: InChI=1S/C7H13NO2/c1-7(8)4-2-3-5(7)6(9)10/h5H,2-4,8H2,1H3,(H,9,10)
• InChIKey: CHGRKLOXTORQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 756450-21-2

CALCULATED PROPERTIES

• Acid pKa: 4.147444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8896917
• LogD (pH = 7.4): -1.8744344
• Log P: -1.8746462
• Molar Refractivity: 37.0561 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%