pyridazin-3-amine

• ChemBase ID: 30522
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: n1ncccc1N
• Canonical SMILES: Nc1cccnn1
• InChI: InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
• InChIKey: LETVJWLLIMJADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazin-3-amine
• IUPAC Traditional name: pyridazin-3-amine
• Synonyms: Pyridazin-3-amine; 3-Amino-1,2-diazine; 3-Aminopyridazine 97%; 3-Aminopyridazine; pyridazin-3-amine; Pyridazin-3-ylamine; 3-Aminopyridazine

Database IDs

• CAS Number: 5469-70-5
• MDL Number: MFCD01529869
• PubChem SID: 160993829
• PubChem CID: 230373

CALCULATED PROPERTIES

• Acid pKa: 19.855371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49242774
• LogD (pH = 7.4): -0.4591068
• Log P: -0.45866498
• Molar Refractivity: 28.7783 cm^3
• Polarizability: 9.69062 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C; 168-172°C; 169 - 171°C
• Hydrophobicity(logP): -0.459

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H5N3

DETAILS

Sigma Aldrich - 725048

Packaging
500 mg in glass bottle