4-(2-amino-1,3-thiazol-4-yl)benzoic acid

• ChemBase ID: 30587
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1c(scc1c1ccc(C(=O)O)cc1)N
• Canonical SMILES: OC(=O)c1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H8N2O2S/c11-10-12-8(5-15-10)6-1-3-7(4-2-6)9(13)14/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: DGZPYJBDYGAEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)benzoic acid
• Synonyms: 4-(2-amino-1,3-thiazol-4-yl)benzoic acid; 4-(2-Amino-thiazol-4-yl)-benzoic acid

Database IDs

• MDL Number: MFCD01460736
• PubChem SID: 160993894
• PubChem CID: 613179

CALCULATED PROPERTIES

• Acid pKa: 3.6349492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57333714
• LogD (pH = 7.4): -1.0257443
• Log P: 1.4974569
• Molar Refractivity: 57.4605 cm^3
• Polarizability: 22.513184 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%