4,6-diamino-2-bromopyridine-3-carbonitrile

• ChemBase ID: 35752
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c1(c(nc(cc1N)N)Br)C#N
• Canonical SMILES: N#Cc1c(N)cc(nc1Br)N
• InChI: InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,(H4,9,10,11)
• InChIKey: NKXPRYBNUGINBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-diamino-2-bromopyridine-3-carbonitrile
• Synonyms: 4,6-Diamino-2-bromonicotinonitrile

Database IDs

• CAS Number: 42530-03-0
• MDL Number: MFCD06661848
• PubChem SID: 160999059
• PubChem CID: 170668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5193015
• LogD (pH = 7.4): 0.5225088
• Log P: 0.52254987
• Molar Refractivity: 47.802 cm^3
• Polarizability: 16.565945 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false