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

• ChemBase ID: 113832
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c12c(nc(s1)N)c(ccc2Cl)C
• Canonical SMILES: Nc1sc2c(n1)c(C)ccc2Cl
• InChI: InChI=1S/C8H7ClN2S/c1-4-2-3-5(9)7-6(4)11-8(10)12-7/h2-3H,1H3,(H2,10,11)
• InChIKey: KZDLRPCFYGSRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 7-Chloro-4-methyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 78584-09-5
• MDL Number: MFCD04971843
• PubChem SID: 162100557
• PubChem CID: 2049893

CALCULATED PROPERTIES

• Acid pKa: 16.908007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0400538
• LogD (pH = 7.4): 3.085646
• Log P: 3.086262
• Molar Refractivity: 51.1484 cm^3
• Polarizability: 20.397444 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+%