2-amino-5-bromo-4-methoxypyridine-3-carbonitrile

• ChemBase ID: 75794
• Molecular Formular: C7H6BrN3O
• Molecular Mass: 228.04604
• Monoisotopic Mass: 226.96942383
• SMILES: n1c(c(c(c(c1)Br)OC)C#N)N
• Canonical SMILES: COc1c(Br)cnc(c1C#N)N
• InChI: InChI=1S/C7H6BrN3O/c1-12-6-4(2-9)7(10)11-3-5(6)8/h3H,1H3,(H2,10,11)
• InChIKey: CGPCHEQVFUTJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-4-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-bromo-4-methoxypyridine-3-carbonitrile
• Synonyms: 2-Amino-5-bromo-4-methoxypyridine-3-carbonitrile; 2-Amino-5-bromo-3-cyano-4-methoxypyridine; 2-Amino-5-bromo-4-methoxynicotinonitrile

Database IDs

• CAS Number: 951884-75-6
• MDL Number: MFCD09801018
• PubChem SID: 162040712
• PubChem CID: 26370192

CALCULATED PROPERTIES

• Acid pKa: 18.868357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98668516
• LogD (pH = 7.4): 0.98826236
• Log P: 0.9882825
• Molar Refractivity: 48.7226 cm^3
• Polarizability: 17.912477 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant