6-bromopyridazin-3-amine

• ChemBase ID: 63291
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1(ccc(Br)nn1)N
• Canonical SMILES: Nc1ccc(nn1)Br
• InChI: InChI=1S/C4H4BrN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
• InChIKey: FXTDHDQFLZNYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridazin-3-amine
• IUPAC Traditional name: 6-bromopyridazin-3-amine
• Synonyms: 3-Amino-6-bromopyridazine; 6-bromo-3-pyridazinamine

Database IDs

• CAS Number: 88497-27-2
• MDL Number: MFCD01646092
• PubChem SID: 162029030
• PubChem CID: 2794779

CALCULATED PROPERTIES

• Acid pKa: 19.613186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5149986
• LogD (pH = 7.4): 0.51560193
• Log P: 0.5156097
• Molar Refractivity: 37.2433 cm^3
• Polarizability: 12.746621 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%