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

• ChemBase ID: 113831
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: n1c2c(c(ccc2sc1N)Cl)C
• Canonical SMILES: Nc1sc2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C8H7ClN2S/c1-4-5(9)2-3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
• InChIKey: ORCGZHQFPODCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 5-chloro-4-methyl-1,3-benzothiazol-2-amine; 5-Chloro-4-methyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 65373-18-4
• MDL Number: MFCD04971842
• PubChem SID: 162099360
• PubChem CID: 1180481

CALCULATED PROPERTIES

• Acid pKa: 16.996113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.039901
• LogD (pH = 7.4): 3.0856438
• Log P: 3.086262
• Molar Refractivity: 51.1484 cm^3
• Polarizability: 20.378174 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.535

Product Information

• Purity: 95+%