6-chloro-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 17576
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c12c(c(cc(c2)Cl)C)nc(s1)N
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C8H7ClN2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
• InChIKey: DBZBJLJYSYHKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-Chloro-4-methyl-benzothiazol-2-ylamine; 6-chloro-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 38338-21-5
• MDL Number: MFCD02664350
• PubChem SID: 160980883
• PubChem CID: 2049892

CALCULATED PROPERTIES

• Acid pKa: 16.925915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.027279
• LogD (pH = 7.4): 3.0854628
• Log P: 3.086262
• Molar Refractivity: 51.1484 cm^3
• Polarizability: 20.377323 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.611

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%