2-amino-6,8-dibromoquinoline-3-carbonitrile

• ChemBase ID: 43682
• Molecular Formular: C10H5Br2N3
• Molecular Mass: 326.9748
• Monoisotopic Mass: 324.88502118
• SMILES: c1(cc(c2c(c1)cc(c(n2)N)C#N)Br)Br
• Canonical SMILES: N#Cc1cc2cc(Br)cc(c2nc1N)Br
• InChI: InChI=1S/C10H5Br2N3/c11-7-2-5-1-6(4-13)10(14)15-9(5)8(12)3-7/h1-3H,(H2,14,15)
• InChIKey: PPUZTSAXSJFDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,8-dibromoquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-6,8-dibromoquinoline-3-carbonitrile
• Synonyms: 2-Amino-6,8-dibromo-3-quinolinecarbonitrile; 2-Amino-6,8-dibromoquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD08689714
• PubChem SID: 162048445
• PubChem CID: 18526144

CALCULATED PROPERTIES

• Acid pKa: 19.46029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2900307
• LogD (pH = 7.4): 3.2900333
• Log P: 3.2900336
• Molar Refractivity: 65.9604 cm^3
• Polarizability: 25.591307 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315 °C; 313-315°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%