[1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine dihydrobromide

• ChemBase ID: 276478
• Molecular Formular: C9H16Br2N4
• Molecular Mass: 340.05814
• Monoisotopic Mass: 337.97417053
• SMILES: N1(c2nnccc2)C(CN)CCC1.Br.Br
• Canonical SMILES: NCC1CCCN1c1cccnn1.Br.Br
• InChI: InChI=1S/C9H14N4.2BrH/c10-7-8-3-2-6-13(8)9-4-1-5-11-12-9;;/h1,4-5,8H,2-3,6-7,10H2;2*1H
• InChIKey: IEOIVHNEOCOTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine dihydrobromide
• IUPAC Traditional name: [1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine dihydrobromide
• Synonyms: [1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine dihydrobromide

Database IDs

• MDL Number: MFCD19382201
• PubChem SID: 164332388
• PubChem CID: 54594207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.855366
• LogD (pH = 7.4): -2.0204728
• Log P: 0.14688556
• Molar Refractivity: 53.6675 cm^3
• Polarizability: 19.6861 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%