8-bromoquinolin-4-amine

• ChemBase ID: 143696
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1cc2c(ccnc2c(c1)Br)N
• Canonical SMILES: Nc1ccnc2c1cccc2Br
• InChI: InChI=1S/C9H7BrN2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-5H,(H2,11,12)
• InChIKey: IYDRVHGHAXAOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinolin-4-amine
• IUPAC Traditional name: 8-bromoquinolin-4-amine
• Synonyms: 8-Bromo-4-quinolinamine; 8-bromo-4-quinolinamine; 4-AMINO-8-BROMOQUINOLINE

Database IDs

• CAS Number: 65340-75-2
• MDL Number: MFCD04037193
• PubChem SID: 162237913
• PubChem CID: 12403693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9640823
• LogD (pH = 7.4): 1.9457947
• Log P: 2.070727
• Molar Refractivity: 52.3025 cm^3
• Polarizability: 20.769531 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H7BrN2

DETAILS

Sigma Aldrich - CBR00223

Other Notes
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