2-(bromomethyl)-4-chlorothieno[3,2-c]pyridine

• ChemBase ID: 64641
• Molecular Formular: C8H5BrClNS
• Molecular Mass: 262.554
• Monoisotopic Mass: 260.90145985
• SMILES: c1cnc(c2c1sc(c2)CBr)Cl
• Canonical SMILES: BrCc1sc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C8H5BrClNS/c9-4-5-3-6-7(12-5)1-2-11-8(6)10/h1-3H,4H2
• InChIKey: WFAPVCILZFJNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-chlorothieno[3,2-c]pyridine
• IUPAC Traditional name: 2-(bromomethyl)-4-chlorothieno[3,2-c]pyridine
• Synonyms: 2-(Bromomethyl)-4-chlorothieno[3,2-c]pyridine

Database IDs

• CAS Number: 209286-63-5
• MDL Number: MFCD09835506
• PubChem SID: 162030380
• PubChem CID: 18176399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3609953
• LogD (pH = 7.4): 3.3609967
• Log P: 3.3609967
• Molar Refractivity: 55.7418 cm^3
• Polarizability: 22.118847 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%