4-phenyl-1,3-thiazol-2-amine hydrate hydrobromide

• ChemBase ID: 150111
• Molecular Formular: C9H11BrN2OS
• Molecular Mass: 275.16544
• Monoisotopic Mass: 273.97754598
• SMILES: c1ccc(cc1)c1csc(n1)N.O.Br
• Canonical SMILES: Nc1scc(n1)c1ccccc1.O.Br
• InChI: InChI=1S/C9H8N2S.BrH.H2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;;/h1-6H,(H2,10,11);1H;1H2
• InChIKey: SBVYKOGRUCDICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazol-2-amine hydrate hydrobromide
• IUPAC Traditional name: phenthiazamine hydrate hydrobromide
• Synonyms: 2-Amino-4-phenylthiazole hydrobromide monohydrate; 2-氨基-4-苯基噻唑 氢溴化物 一水合物; 2-氨基-4-苯基噻唑 氢溴酸盐 一水合物

Database IDs

• CAS Number: 52253-69-7
• MDL Number: MFCD00150083
• PubChem SID: 162244273; 24891243
• PubChem CID: 40301

CALCULATED PROPERTIES

• Molar Refractivity: 50.2043 cm^3
• Polarizability: 20.192524 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.703466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5049472
• LogD (pH = 7.4): 2.5202396
• Log P: 2.5204384

PROPERTIES

Physical Property

• Melting Point: 180-183 °C(lit.); 180-183°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H8N2S · HBr · H2O

DETAILS

Sigma Aldrich - A75005

Packaging
25 g in glass bottle