(1R,4S)-4-aminocyclopent-2-ene-1-carboxylic acid

• ChemBase ID: 297946
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1[C@H](C=C[C@H]1N)C(=O)O
• Canonical SMILES: N[C@H]1C[C@H](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)/t4-,5+/m0/s1
• InChIKey: VTCHZFWYUPZZKL-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4-aminocyclopent-2-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,4S)-4-aminocyclopent-2-ene-1-carboxylic acid
• Synonyms: (1R,4S)-(+)-4-Aminocyclopent-2-enecarboxylic acid; (1R,4S)-4-AMinocyclopent-2-enecarboxylic acid; (1R,4S)-(+)-4-氨基环戊-2-烯甲酸

Database IDs

• CAS Number: 134003-04-6
• MDL Number: MFCD00211285
• PubChem SID: 180683477
• PubChem CID: 2734525

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

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%