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

• ChemBase ID: 43677
• Molecular Formular: C10H7Br2N3O
• Molecular Mass: 344.99008
• Monoisotopic Mass: 342.89558586
• SMILES: c1(c(nc2c(c1)cc(cc2Br)Br)N)C(=O)N
• Canonical SMILES: Brc1cc(Br)c2c(c1)cc(c(n2)N)C(=O)N
• InChI: InChI=1S/C10H7Br2N3O/c11-5-1-4-2-6(10(14)16)9(13)15-8(4)7(12)3-5/h1-3H,(H2,13,15)(H2,14,16)
• InChIKey: MMDYMXKTESCOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08689708
• PubChem SID: 162048440
• PubChem CID: 18526141

CALCULATED PROPERTIES

• Acid pKa: 13.967974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9339457
• LogD (pH = 7.4): 2.9345698
• Log P: 2.9345777
• Molar Refractivity: 69.3172 cm^3
• Polarizability: 26.687508 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 286 °C; 283-286°C

Safety Information

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

Product Information

• Purity: >95%