4-aminocyclopent-2-ene-1-carboxylic acid

• ChemBase ID: 285765
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=O)(C1C=CC(C1)N)O
• Canonical SMILES: NC1CC(C=C1)C(=O)O
• InChI: InChI=1S/C6H9NO2/c7-5-2-1-4(3-5)6(8)9/h1-2,4-5H,3,7H2,(H,8,9)
• InChIKey: VTCHZFWYUPZZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocyclopent-2-ene-1-carboxylic acid
• IUPAC Traditional name: 4-aminocyclopent-2-ene-1-carboxylic acid
• Synonyms: 4-aminocyclopent-2-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02094000
• PubChem SID: 180671296
• PubChem CID: 10171262

CALCULATED PROPERTIES

• Acid pKa: 4.2202034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5348191
• LogD (pH = 7.4): -2.5180213
• Log P: -2.5175655
• Molar Refractivity: 33.5345 cm^3
• Polarizability: 12.87252 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.741

Product Information

• Purity: 95%