N-(6-amino-1,3-benzothiazol-2-yl)acetamide dihydrochloride

• ChemBase ID: 259699
• Molecular Formular: C9H11Cl2N3OS
• Molecular Mass: 280.17414
• Monoisotopic Mass: 278.99998835
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)C.Cl.Cl
• Canonical SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)N.Cl.Cl
• InChI: InChI=1S/C9H9N3OS.2ClH/c1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;;/h2-4H,10H2,1H3,(H,11,12,13);2*1H
• InChIKey: BAIQEGUDYXSJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)acetamide dihydrochloride
• Synonyms: N-(6-amino-1,3-benzothiazol-2-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD11858123
• PubChem SID: 164315609
• PubChem CID: 42937271

CALCULATED PROPERTIES

• Acid pKa: 10.78498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2054607
• LogD (pH = 7.4): 1.206323
• Log P: 1.2065061
• Molar Refractivity: 56.1654 cm^3
• Polarizability: 21.639233 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%