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

• ChemBase ID: 51016
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: c1(c(nc(c(c1C)Br)C)OC)C#N
• Canonical SMILES: COc1nc(C)c(c(c1C#N)C)Br
• InChI: InChI=1S/C9H9BrN2O/c1-5-7(4-11)9(13-3)12-6(2)8(5)10/h1-3H3
• InChIKey: TVKHQKFOAMVIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-methoxy-4,6-dimethylnicotinonitrile

Database IDs

• CAS Number: 113893-02-0
• MDL Number: MFCD03787138
• PubChem SID: 162055779
• PubChem CID: 1478056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4619994
• LogD (pH = 7.4): 2.4620001
• Log P: 2.4620001
• Molar Refractivity: 53.6549 cm^3
• Polarizability: 20.201323 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%