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

• ChemBase ID: 116273
• Molecular Formular: C13H10ClN3S
• Molecular Mass: 275.7566
• Monoisotopic Mass: 275.02839602
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NCc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)NCc1ccccn1
• InChI: InChI=1S/C13H10ClN3S/c14-9-4-5-11-12(7-9)18-13(17-11)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
• InChIKey: NDOLDUHURKFDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743198
• PubChem SID: 162100968
• PubChem CID: 42281690

CALCULATED PROPERTIES

• Acid pKa: 13.852465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4591355
• LogD (pH = 7.4): 3.4627705
• Log P: 3.4628172
• Molar Refractivity: 73.5341 cm^3
• Polarizability: 29.146486 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+%