4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl chloride hydrochloride

• ChemBase ID: 101399
• Molecular Formular: C10H8Cl2N2OS
• Molecular Mass: 275.15432
• Monoisotopic Mass: 273.97343925
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)Cl.Cl
• Canonical SMILES: ClC(=O)c1sc(nc1C)c1ccncc1.Cl
• InChI: InChI=1S/C10H7ClN2OS.ClH/c1-6-8(9(11)14)15-10(13-6)7-2-4-12-5-3-7;/h2-5H,1H3;1H
• InChIKey: XERFFSPGBNKEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl chloride hydrochloride
• IUPAC Traditional name: 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl chloride hydrochloride
• Synonyms: 4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 953408-88-3
• MDL Number: MFCD09879910
• PubChem SID: 162086759
• PubChem CID: 24229588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8917085
• LogD (pH = 7.4): 1.8938314
• Log P: 1.8938586
• Molar Refractivity: 69.7014 cm^3
• Polarizability: 23.055563 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%