2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase ID: 273303
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(c(sc2c1CCC2)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C8H9NO2S/c9-7-6(8(10)11)4-2-1-3-5(4)12-7/h1-3,9H2,(H,10,11)
• InChIKey: GYWYRJBGPKHKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD00456550
• PubChem SID: 164329213
• PubChem CID: 5151249

CALCULATED PROPERTIES

• Acid pKa: 4.17414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1952763
• LogD (pH = 7.4): -0.5124186
• Log P: 2.5384657
• Molar Refractivity: 47.0996 cm^3
• Polarizability: 17.178074 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%