1-aminocyclopent-3-ene-1-carboxylic acid

• ChemBase ID: 813386
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1(CC=CC1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CC=CC1
• InChI: InChI=1S/C6H9NO2/c7-6(5(8)9)3-1-2-4-6/h1-2H,3-4,7H2,(H,8,9)
• InChIKey: URVAZCZXGWHWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclopent-3-ene-1-carboxylic acid
• IUPAC Traditional name: 1-aminocyclopent-3-ene-1-carboxylic acid
• Synonyms: 1-AMINOCYCLOPENT-3-ENECARBOXYLIC ACID

Database IDs

• CAS Number: 27314-05-2

CALCULATED PROPERTIES

• Acid pKa: 2.3718777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1891139
• LogD (pH = 7.4): -2.1907215
• Log P: -2.1889822
• Molar Refractivity: 33.573 cm^3
• Polarizability: 12.87252 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%