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

• ChemBase ID: 259947
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C11H13N3OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h4-6H,2-3,12H2,1H3,(H,13,14,15)
• InChIKey: PVUFOVSUKKNTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 833430-30-1
• MDL Number: MFCD05843344
• PubChem SID: 164315857
• PubChem CID: 1256608

CALCULATED PROPERTIES

• Acid pKa: 10.747408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3505807
• LogD (pH = 7.4): 2.3514123
• Log P: 2.3516107
• Molar Refractivity: 65.3933 cm^3
• Polarizability: 25.318264 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%