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

• ChemBase ID: 30063
• Molecular Formular: C14H13BrN4S
• Molecular Mass: 349.24882
• Monoisotopic Mass: 348.00442944
• SMILES: n1c(scc1c1ncccc1)Nc1ccc(N)cc1.Br
• Canonical SMILES: Nc1ccc(cc1)Nc1scc(n1)c1ccccn1.Br
• InChI: InChI=1S/C14H12N4S.BrH/c15-10-4-6-11(7-5-10)17-14-18-13(9-19-14)12-3-1-2-8-16-12;/h1-9H,15H2,(H,17,18);1H
• InChIKey: ZQLFSTWWEJEBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506415
• PubChem SID: 160993370
• PubChem CID: 46736371

CALCULATED PROPERTIES

• Acid pKa: 14.625233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.043874
• LogD (pH = 7.4): 3.1273654
• Log P: 3.128542
• Molar Refractivity: 76.1616 cm^3
• Polarizability: 30.036562 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