2-(6-chloropyridin-3-yl)-1,3-benzothiazole

• ChemBase ID: 43500
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c1(nc2c(s1)cccc2)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H7ClN2S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H
• InChIKey: KVUJOCVGIIXGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-1,3-benzothiazole
• Synonyms: 5-(1,3-Benzothiazol-2-yl)-2-chloropyridine; 2-(6-Chloro-3-pyridinyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD08444019
• PubChem SID: 162048263
• PubChem CID: 18526111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7446973
• LogD (pH = 7.4): 3.7447903
• Log P: 3.7447915
• Molar Refractivity: 75.9395 cm^3
• Polarizability: 26.939003 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%