N-methyl-1,3-benzothiazol-2-amine hydrobromide

• ChemBase ID: 253410
• Molecular Formular: C8H9BrN2S
• Molecular Mass: 245.13946
• Monoisotopic Mass: 243.9669813
• SMILES: c1(nc2c(s1)cccc2)NC.Br
• Canonical SMILES: CNc1nc2c(s1)cccc2.Br
• InChI: InChI=1S/C8H8N2S.BrH/c1-9-8-10-6-4-2-3-5-7(6)11-8;/h2-5H,1H3,(H,9,10);1H
• InChIKey: RVGKLZSZPIWJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1,3-benzothiazol-2-amine hydrobromide
• IUPAC Traditional name: N-methyl-1,3-benzothiazol-2-amine hydrobromide
• Synonyms: N-methyl-1,3-benzothiazol-2-amine hydrobromide

Database IDs

• CAS Number: 16954-69-1
• MDL Number: MFCD09054658
• PubChem SID: 164309320
• PubChem CID: 17442284

CALCULATED PROPERTIES

• Acid pKa: 16.37867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2673337
• LogD (pH = 7.4): 2.27046
• Log P: 2.2705
• Molar Refractivity: 46.7958 cm^3
• Polarizability: 18.59494 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%
• Salt Data: HBr