1-amino-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 800251
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(CCC(=O)CC1)(C(=O)O)N
• Canonical SMILES: O=C1CCC(CC1)(N)C(=O)O
• InChI: InChI=1S/C7H11NO3/c8-7(6(10)11)3-1-5(9)2-4-7/h1-4,8H2,(H,10,11)
• InChIKey: CESXXYZXSIXCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-amino-4-oxocyclohexanecarboxylic acid

Database IDs

• CAS Number: 285996-77-2

CALCULATED PROPERTIES

• Acid pKa: 2.1007075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5616982
• LogD (pH = 7.4): -2.5655951
• Log P: -2.5617118
• Molar Refractivity: 37.6988 cm^3
• Polarizability: 15.082534 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%