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

• ChemBase ID: 42570
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c1(nc2c(s1)cccc2)c1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H7ClN2S/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H
• InChIKey: BTZQMMNGDIRTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(2-chloropyridin-3-yl)-1,3-benzothiazole
• Synonyms: 2-(2-Chloro-3-pyridinyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD00243533
• PubChem SID: 162047333
• PubChem CID: 2764495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7447324
• LogD (pH = 7.4): 3.7447908
• Log P: 3.7447915
• Molar Refractivity: 75.9395 cm^3
• Polarizability: 26.955242 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%