4-amino-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 13994
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c1(C(=O)Nc2nccs2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C10H9N3OS/c11-8-3-1-7(2-4-8)9(14)13-10-12-5-6-15-10/h1-6H,11H2,(H,12,13,14)
• InChIKey: BUSMNBJMZQGXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 4-amino-N-(thiazol-2-yl)benzamide; 4-Amino-N-thiazol-2-yl-benzamide; 4-amino-N-1,3-thiazol-2-ylbenzamide

Database IDs

• MDL Number: MFCD01159665
• PubChem SID: 160977301
• PubChem CID: 225470

CALCULATED PROPERTIES

• Acid pKa: 9.9887705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5786909
• LogD (pH = 7.4): 1.5781783
• Log P: 1.5792475
• Molar Refractivity: 60.9736 cm^3
• Polarizability: 21.888573 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.932

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%