5-bromo-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 53867
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1(c(nc(c(c1C)C#N)O)C)Br
• Canonical SMILES: N#Cc1c(O)nc(c(c1C)Br)C
• InChI: InChI=1S/C8H7BrN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
• InChIKey: DFGKQCOFARYQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-hydroxy-4,6-dimethyl-3-pyridinecarbonitrile; 5-Bromo-3-cyano-2-hydroxy-4,6-dimethylpyridine; 5-Bromo-2-hydroxy-4,6-dimethylnicotinonitrile; 5-Bromo-2-hydroxy-4,6-dimethylnicotinonitrile; 5-溴-3-氰基-2-羟基-4,6-二甲基吡啶

Database IDs

• CAS Number: 23819-87-6
• MDL Number: MFCD00052651
• PubChem SID: 162058630
• PubChem CID: 737752

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3160863
• LogD (pH = 7.4): 2.3145614
• Log P: 2.316106
• Molar Refractivity: 49.1726 cm^3
• Polarizability: 18.332226 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.8422165
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: ca 256°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95+%; 98%