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

• ChemBase ID: 117618
• Molecular Formular: C13H10ClN3S
• Molecular Mass: 275.7566
• Monoisotopic Mass: 275.02839602
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NCc1ccncc1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)NCc1ccncc1
• InChI: InChI=1S/C13H10ClN3S/c14-10-1-2-11-12(7-10)18-13(17-11)16-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
• InChIKey: MPFGVUAGIHXVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631794
• PubChem SID: 162102503
• PubChem CID: 45496613

CALCULATED PROPERTIES

• Acid pKa: 14.490304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2691977
• LogD (pH = 7.4): 3.379693
• Log P: 3.3813453
• Molar Refractivity: 74.0563 cm^3
• Polarizability: 29.145351 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.153

Product Information

• Purity: 95+%