1-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 250018
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: c1(nc2c(n1C)cccc2)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C13H13N3S/c1-9-8-17-13(14-9)7-12-15-10-5-3-4-6-11(10)16(12)2/h3-6,8H,7H2,1-2H3
• InChIKey: DHVGNTYYIGISAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole

Database IDs

• CAS Number: 61690-08-2
• MDL Number: MFCD05723279
• PubChem SID: 164305928
• PubChem CID: 4962870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3676958
• LogD (pH = 7.4): 2.6041515
• Log P: 2.6082923
• Molar Refractivity: 68.3049 cm^3
• Polarizability: 27.292427 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 245°C
• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%