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

• ChemBase ID: 250126
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: c1(nc2c(s1)cccc2)NCC(=O)NN
• Canonical SMILES: NNC(=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H10N4OS/c10-13-8(14)5-11-9-12-6-3-1-2-4-7(6)15-9/h1-4H,5,10H2,(H,11,12)(H,13,14)
• InChIKey: JBLGRSVTGQVADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01531980
• PubChem SID: 164306036
• PubChem CID: 7130684

CALCULATED PROPERTIES

• Acid pKa: 12.106674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.64129305
• LogD (pH = 7.4): 0.6450093
• Log P: 0.6450649
• Molar Refractivity: 59.1867 cm^3
• Polarizability: 23.072357 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 388 - 390°C
• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%