3-[2-(chloromethyl)-1,3-thiazol-4-yl]pyridine hydrochloride

• ChemBase ID: 285817
• Molecular Formular: C9H8Cl2N2S
• Molecular Mass: 247.14422
• Monoisotopic Mass: 245.97852463
• SMILES: n1c(csc1CCl)c1cnccc1.Cl
• Canonical SMILES: ClCc1scc(n1)c1cccnc1.Cl
• InChI: InChI=1S/C9H7ClN2S.ClH/c10-4-9-12-8(6-13-9)7-2-1-3-11-5-7;/h1-3,5-6H,4H2;1H
• InChIKey: RNWRHFUQRUBOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(chloromethyl)-1,3-thiazol-4-yl]pyridine hydrochloride
• IUPAC Traditional name: 3-[2-(chloromethyl)-1,3-thiazol-4-yl]pyridine hydrochloride
• Synonyms: 3-[2-(chloromethyl)-1,3-thiazol-4-yl]pyridine hydrochloride

Database IDs

• MDL Number: MFCD21602639
• PubChem SID: 180671348
• PubChem CID: 73994765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0876448
• LogD (pH = 7.4): 2.1075888
• Log P: 2.1078503
• Molar Refractivity: 53.0676 cm^3
• Polarizability: 21.814484 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%