2-amino-6-bromoquinolin-4-ol

• ChemBase ID: 43108
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c12c(cc(nc1ccc(c2)Br)N)O
• Canonical SMILES: Brc1ccc2c(c1)c(O)cc(n2)N
• InChI: InChI=1S/C9H7BrN2O/c10-5-1-2-7-6(3-5)8(13)4-9(11)12-7/h1-4H,(H3,11,12,13)
• InChIKey: JJQHHMLZACZWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromoquinolin-4-ol
• IUPAC Traditional name: 2-amino-6-bromoquinolin-4-ol
• Synonyms: 2-Amino-6-bromo-4-quinolinol

Database IDs

• CAS Number: 123420-09-7
• MDL Number: MFCD08234781
• PubChem SID: 162047871
• PubChem CID: 14319846

CALCULATED PROPERTIES

• Acid pKa: 10.27948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.360014
• LogD (pH = 7.4): 2.3610353
• Log P: 2.3616192
• Molar Refractivity: 54.5969 cm^3
• Polarizability: 21.417912 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%