2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine dihydrochloride

• ChemBase ID: 268711
• Molecular Formular: C10H12Cl2N2S
• Molecular Mass: 263.18668
• Monoisotopic Mass: 262.00982475
• SMILES: n1c(scc1C)Cc1ncccc1.Cl.Cl
• Canonical SMILES: Cc1csc(n1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C10H10N2S.2ClH/c1-8-7-13-10(12-8)6-9-4-2-3-5-11-9;;/h2-5,7H,6H2,1H3;2*1H
• InChIKey: ORWQLEBPHSFBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622188
• PubChem SID: 164324621
• PubChem CID: 47003398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8647387
• LogD (pH = 7.4): 1.8886769
• Log P: 1.8889912
• Molar Refractivity: 52.4916 cm^3
• Polarizability: 20.3133 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%