6-amino-5-bromopyridine-3-carbonitrile

• ChemBase ID: 40528
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n1c(c(cc(c1)C#N)Br)N
• Canonical SMILES: N#Cc1cnc(c(c1)Br)N
• InChI: InChI=1S/C6H4BrN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
• InChIKey: CKUQTHSGTPGGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-5-bromopyridine-3-carbonitrile
• Synonyms: 6-Amino-5-bromopyridine-3-carbonitrile; 6-Amino-5-bromonicotinonitrile

Database IDs

• CAS Number: 477871-32-2
• MDL Number: MFCD02102412
• PubChem SID: 162045291
• PubChem CID: 1491250

CALCULATED PROPERTIES

• Acid pKa: 18.583107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1459266
• LogD (pH = 7.4): 1.1459534
• Log P: 1.1459538
• Molar Refractivity: 42.2594 cm^3
• Polarizability: 15.343076 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 195 °C; 194-195°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under inert gas
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%