2-[(1,3-benzothiazol-2-yl)amino]propanehydrazide

• ChemBase ID: 250260
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: c1(nc2c(s1)cccc2)NC(C(=O)NN)C
• Canonical SMILES: NNC(=O)C(Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H12N4OS/c1-6(9(15)14-11)12-10-13-7-4-2-3-5-8(7)16-10/h2-6H,11H2,1H3,(H,12,13)(H,14,15)
• InChIKey: WYZLLODOOQMZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]propanehydrazide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)propanehydrazide
• Synonyms: 2-(1,3-benzothiazol-2-ylamino)propanohydrazide

Database IDs

• MDL Number: MFCD07343834
• PubChem SID: 164306170
• PubChem CID: 16226734

CALCULATED PROPERTIES

• Acid pKa: 11.830568
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2101682
• LogD (pH = 7.4): 1.2137675
• Log P: 1.2138292
• Molar Refractivity: 63.6806 cm^3
• Polarizability: 24.910542 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%