3-aminocyclobutane-1-carboxylic acid

• ChemBase ID: 272722
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C(=O)(C1CC(C1)N)O
• Canonical SMILES: NC1CC(C1)C(=O)O
• InChI: InChI=1S/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)
• InChIKey: YRGRLZXBOJQQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-aminocyclobutane-1-carboxylic acid
• Synonyms: 3-aminocyclobutane-1-carboxylic acid; cis-3-Aminocyclobutanecarboxylic acid

Database IDs

• CAS Number: 74316-27-1
• MDL Number: MFCD09864182; MFCD06659964
• PubChem SID: 164328632
• PubChem CID: 194581

CALCULATED PROPERTIES

• Acid pKa: 4.2333984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7740116
• LogD (pH = 7.4): -2.7559044
• Log P: -2.7559273
• Molar Refractivity: 27.9709 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.494

Product Information

• Purity: 95%; 95+%