2-(4-methylphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine dihydrobromide

• ChemBase ID: 55684
• Molecular Formular: C13H16Br2N2S
• Molecular Mass: 392.15254
• Monoisotopic Mass: 389.94009352
• SMILES: n1c(sc2c1CCNC2)c1ccc(cc1)C.Br.Br
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(s1)CNCC2.Br.Br
• InChI: InChI=1S/C13H14N2S.2BrH/c1-9-2-4-10(5-3-9)13-15-11-6-7-14-8-12(11)16-13;;/h2-5,14H,6-8H2,1H3;2*1H
• InChIKey: MXSMGMRCEABBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine dihydrobromide
• IUPAC Traditional name: 2-(4-methylphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine dihydrobromide
• Synonyms: 2-(4-Methylphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine hydrobromide

Database IDs

• MDL Number: MFCD18071281
• PubChem SID: 162060447
• PubChem CID: 56773697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07381611
• LogD (pH = 7.4): 1.7202715
• Log P: 2.9307303
• Molar Refractivity: 77.1731 cm^3
• Polarizability: 26.388613 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false