1,3-benzothiazole-2-carbohydrazide

• ChemBase ID: 44697
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(nc2c(s1)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C8H7N3OS/c9-11-7(12)8-10-5-3-1-2-4-6(5)13-8/h1-4H,9H2,(H,11,12)
• InChIKey: GYADLBSESMQVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carbohydrazide
• IUPAC Traditional name: 1,3-benzothiazole-2-carbohydrazide
• Synonyms: 1,3-Benzothiazole-2-carbohydrazide

Database IDs

• CAS Number: 28891-34-1
• MDL Number: MFCD02713577
• PubChem SID: 162049460
• PubChem CID: 351419

CALCULATED PROPERTIES

• Acid pKa: 12.181989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0447816
• LogD (pH = 7.4): 1.0451698
• Log P: 1.0451813
• Molar Refractivity: 50.1684 cm^3
• Polarizability: 19.909159 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%