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

• ChemBase ID: 116346
• Molecular Formular: C14H12ClN3S
• Molecular Mass: 289.78318
• Monoisotopic Mass: 289.04404608
• SMILES: c12c(nc(s1)NCc1ccncc1)c(ccc2Cl)C
• Canonical SMILES: Cc1ccc(c2c1nc(s2)NCc1ccncc1)Cl
• InChI: InChI=1S/C14H12ClN3S/c1-9-2-3-11(15)13-12(9)18-14(19-13)17-8-10-4-6-16-7-5-10/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: JDNBMDOAUPLVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 7-chloro-4-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631691
• PubChem SID: 162101195
• PubChem CID: 45496417

CALCULATED PROPERTIES

• Acid pKa: 14.892705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7815278
• LogD (pH = 7.4): 3.8931007
• Log P: 3.8947666
• Molar Refractivity: 79.0975 cm^3
• Polarizability: 30.926876 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.41

Product Information

• Purity: 95+%