6-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 117620
• Molecular Formular: C14H12ClN3S
• Molecular Mass: 289.78318
• Monoisotopic Mass: 289.04404608
• SMILES: n1c(sc2c1c(cc(c2)Cl)C)NCc1ccncc1
• Canonical SMILES: Clc1cc(C)c2c(c1)sc(n2)NCc1ccncc1
• InChI: InChI=1S/C14H12ClN3S/c1-9-6-11(15)7-12-13(9)18-14(19-12)17-8-10-2-4-16-5-3-10/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: HIWNVFWDCIIZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631796
• PubChem SID: 162102302
• PubChem CID: 45496615

CALCULATED PROPERTIES

• Acid pKa: 14.905749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.780489
• LogD (pH = 7.4): 3.8930874
• Log P: 3.8947666
• Molar Refractivity: 79.0975 cm^3
• Polarizability: 30.906418 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.486

Product Information

• Purity: 95+%