2-(hydrazinylmethyl)-1,3-benzothiazole

• ChemBase ID: 280093
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1c(sc2c1cccc2)CNN
• Canonical SMILES: NNCc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H9N3S/c9-10-5-8-11-6-3-1-2-4-7(6)12-8/h1-4,10H,5,9H2
• InChIKey: DCQIWIHEHHAEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydrazinylmethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(hydrazinylmethyl)-1,3-benzothiazole
• Synonyms: 2-(hydrazinomethyl)-1,3-benzothiazole

Database IDs

• CAS Number: 854070-55-6
• MDL Number: MFCD09040664
• PubChem SID: 180665624
• PubChem CID: 16228725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0443643
• LogD (pH = 7.4): 1.1265954
• Log P: 1.1277512
• Molar Refractivity: 59.906 cm^3
• Polarizability: 20.32381 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%