1-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzene-1,4-diamine hydrobromide

• ChemBase ID: 14008
• Molecular Formular: C14H13BrN4S
• Molecular Mass: 349.24882
• Monoisotopic Mass: 348.00442944
• SMILES: c1(c2ccncc2)nc(sc1)Nc1ccc(cc1)N.Br
• Canonical SMILES: Nc1ccc(cc1)Nc1scc(n1)c1ccncc1.Br
• InChI: InChI=1S/C14H12N4S.BrH/c15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10;/h1-9H,15H2,(H,17,18);1H
• InChIKey: VMAYVHOFWBMQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzene-1,4-diamine hydrobromide
• IUPAC Traditional name: 1-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzene-1,4-diamine hydrobromide
• Synonyms: N-(4-Pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine hydrobromide

Database IDs

• MDL Number: MFCD06801267
• PubChem SID: 160977315
• PubChem CID: 9549490

CALCULATED PROPERTIES

• Acid pKa: 14.762287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6425354
• LogD (pH = 7.4): 2.7413
• Log P: 2.7426918
• Molar Refractivity: 76.5336 cm^3
• Polarizability: 30.025393 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false