6-bromo-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 43729
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: c1(nc2c(s1)cc(cc2)Br)NN
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C7H6BrN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)
• InChIKey: YWLCJGPJVPUESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-2-hydrazinyl-1,3-benzothiazole
• Synonyms: (6-Bromobenzothiazol-2-yl)hydrazine; 6-Bromo-2-hydrazino-1,3-benzothiazole; (6-Bromo-benzothiazol-2-yl)-hydrazine

Database IDs

• CAS Number: 37390-63-9
• MDL Number: MFCD04448804
• PubChem SID: 162048492
• PubChem CID: 2049845

CALCULATED PROPERTIES

• Acid pKa: 4.059678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5630295
• LogD (pH = 7.4): 2.5782528
• Log P: 2.958117
• Molar Refractivity: 53.9315 cm^3
• Polarizability: 20.979143 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 223 °C; 222-223°C
• Partition Coefficient: 1.923

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%