5-chloro-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 123122
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: n1c(sc2c1cc(cc2)Cl)NN
• Canonical SMILES: NNc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C7H6ClN3S/c8-4-1-2-6-5(3-4)10-7(11-9)12-6/h1-3H,9H2,(H,10,11)
• InChIKey: MJAOIHNAUFRSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 5-chloro-2-hydrazinylbenzo[d]thiazole; 5-chloro-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD00662612
• PubChem SID: 162217475
• PubChem CID: 16228806

CALCULATED PROPERTIES

• Acid pKa: 3.9946604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4017198
• LogD (pH = 7.4): 2.414864
• Log P: 2.793409
• Molar Refractivity: 51.1135 cm^3
• Polarizability: 20.0523 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%