3-(6-methylpyridazin-3-yl)prop-2-yn-1-amine

• ChemBase ID: 276894
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1nc(ccc1C#CCN)C
• Canonical SMILES: Cc1ccc(nn1)C#CCN
• InChI: InChI=1S/C8H9N3/c1-7-4-5-8(11-10-7)3-2-6-9/h4-5H,6,9H2,1H3
• InChIKey: VOBJJQCELYYGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methylpyridazin-3-yl)prop-2-yn-1-amine
• IUPAC Traditional name: 3-(6-methylpyridazin-3-yl)prop-2-yn-1-amine
• Synonyms: 3-(6-methylpyridazin-3-yl)prop-2-yn-1-amine

Database IDs

• MDL Number: MFCD19382327
• PubChem SID: 164332804
• PubChem CID: 54594410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7689366
• LogD (pH = 7.4): -1.1453936
• Log P: -0.107363634
• Molar Refractivity: 42.0892 cm^3
• Polarizability: 16.254887 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.171

Product Information

• Purity: 95%