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

• ChemBase ID: 116309
• Molecular Formular: C13H10ClN3S
• Molecular Mass: 275.7566
• Monoisotopic Mass: 275.02839602
• SMILES: n1c(sc2c1c(Cl)ccc2)NCc1cnccc1
• Canonical SMILES: Clc1cccc2c1nc(s2)NCc1cccnc1
• InChI: InChI=1S/C13H10ClN3S/c14-10-4-1-5-11-12(10)17-13(18-11)16-8-9-3-2-6-15-7-9/h1-7H,8H2,(H,16,17)
• InChIKey: NTFXFVYJHFTQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743208
• PubChem SID: 162101827
• PubChem CID: 42281700

CALCULATED PROPERTIES

• Acid pKa: 14.482887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3083518
• LogD (pH = 7.4): 3.3803258
• Log P: 3.3813453
• Molar Refractivity: 74.0563 cm^3
• Polarizability: 29.170715 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.11

Product Information

• Purity: 95+%