4-amino-3-phenyl-1,2-thiazole-5-carboxylic acid

• ChemBase ID: 279353
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(c(c(ns1)c1ccccc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1snc(c1N)c1ccccc1
• InChI: InChI=1S/C10H8N2O2S/c11-7-8(6-4-2-1-3-5-6)12-15-9(7)10(13)14/h1-5H,11H2,(H,13,14)
• InChIKey: RFVQCWQMQWFMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-phenyl-1,2-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-amino-3-phenyl-1,2-thiazole-5-carboxylic acid
• Synonyms: 4-amino-3-phenyl-1,2-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD20441537
• PubChem SID: 164335263
• PubChem CID: 13073209

CALCULATED PROPERTIES

• Acid pKa: 3.9022167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98316455
• LogD (pH = 7.4): -0.6255747
• Log P: 2.5870314
• Molar Refractivity: 58.5039 cm^3
• Polarizability: 22.538147 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.522

Product Information

• Purity: 95%