pyridazin-3-ylmethanamine

• ChemBase ID: 63081
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: n1ncccc1CN
• Canonical SMILES: NCc1cccnn1
• InChI: InChI=1S/C5H7N3/c6-4-5-2-1-3-7-8-5/h1-3H,4,6H2
• InChIKey: BCPGZEVUJXKIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazin-3-ylmethanamine; (pyridazin-3-yl)methanamine
• IUPAC Traditional name: pyridazin-3-ylmethanamine
• Synonyms: 3-Aminomethylpyridazine; Pyridazin-3-ylmethanamine; (Pyridazin-3-yl)methylamine; 3-(Aminomethyl)pyridazine

Database IDs

• CAS Number: 93319-65-4
• MDL Number: MFCD05664656
• PubChem SID: 162028820
• PubChem CID: 22639518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6186414
• LogD (pH = 7.4): -1.9665598
• Log P: -1.0169562
• Molar Refractivity: 31.7156 cm^3
• Polarizability: 11.905429 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%