(1S,3R)-3-aminocyclopentane-1-carboxylic acid

• ChemBase ID: 297962
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1C[C@H](C[C@H]1C(=O)O)N
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1
• InChIKey: MLLSSTJTARJLHK-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-aminocyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-aminocyclopentane-1-carboxylic acid
• Synonyms: (1S,3R)-(+)-3-Aminocyclopentanecarboxylic acid; (1S,3R)-(+)-3-氨基环戊羧酸

Database IDs

• CAS Number: 71830-07-4
• MDL Number: MFCD00211290
• PubChem SID: 180683493
• PubChem CID: 1502034

CALCULATED PROPERTIES

• Acid pKa: 4.371632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3362563
• LogD (pH = 7.4): -2.311226
• Log P: -2.311519
• Molar Refractivity: 32.5719 cm^3
• Polarizability: 13.120767 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%