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

• ChemBase ID: 13093
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: C(=O)(C)Nc1ccc2nc(sc2c1)N
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C9H9N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h2-4H,1H3,(H2,10,12)(H,11,13)
• InChIKey: BRSUAKMKDAAYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-1,3-benzothiazol-6-yl)acetamide
• IUPAC Traditional name: N-(2-amino-1,3-benzothiazol-6-yl)acetamide
• Synonyms: N-(2-Amino-benzothiazol-6-yl)-acetamide; N-(2-aminobenzo[d]thiazol-6-yl)acetamide

Database IDs

• CAS Number: 22307-44-4
• MDL Number: MFCD00465253
• PubChem SID: 160976400
• PubChem CID: 231904

CALCULATED PROPERTIES

• Acid pKa: 13.928424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1661171
• LogD (pH = 7.4): 1.2059716
• Log P: 1.2065061
• Molar Refractivity: 56.1654 cm^3
• Polarizability: 21.627941 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Partition Coefficient: 0.977
• Hydrophobicity(logP): 1.511

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%