2-({1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl}formamido)propanoic acid

• ChemBase ID: 281128
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: c12c(cc(s1)C(=O)NC(C(=O)O)C)c(nn2C)C
• Canonical SMILES: OC(=O)C(NC(=O)c1cc2c(s1)n(nc2C)C)C
• InChI: InChI=1S/C11H13N3O3S/c1-5-7-4-8(18-10(7)14(3)13-5)9(15)12-6(2)11(16)17/h4,6H,1-3H3,(H,12,15)(H,16,17)
• InChIKey: VRBWRFFASOJILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl}formamido)propanoic acid
• IUPAC Traditional name: 2-({1,3-dimethylthieno[2,3-c]pyrazol-5-yl}formamido)propanoic acid
• Synonyms: 2-({1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl}formamido)propanoic acid

Database IDs

• MDL Number: MFCD11548931
• PubChem SID: 180666659
• PubChem CID: 43241800

CALCULATED PROPERTIES

• Acid pKa: 3.9049225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.663982
• LogD (pH = 7.4): -2.2723446
• Log P: 0.9406027
• Molar Refractivity: 76.2486 cm^3
• Polarizability: 25.173048 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%