phthalazin-1-amine

• ChemBase ID: 160432
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1cccc2c1c(nnc2)N
• Canonical SMILES: Nc1nncc2c1cccc2
• InChI: InChI=1S/C8H7N3/c9-8-7-4-2-1-3-6(7)5-10-11-8/h1-5H,(H2,9,11)
• InChIKey: WTYSCLHDMXBMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phthalazin-1-amine
• IUPAC Traditional name: 1-phthalazinamine
• Synonyms: 1-Phthalazinamine; 1-Aminophthalazine

Database IDs

• CAS Number: 19064-69-8
• PubChem SID: 162254567
• PubChem CID: 29399

CALCULATED PROPERTIES

• Acid pKa: 19.442778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43360302
• LogD (pH = 7.4): 0.5294421
• Log P: 0.5308118
• Molar Refractivity: 45.2285 cm^3
• Polarizability: 17.22006 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Yellow Solid
• Melting Point: 213-215°C

Safety Information

• Storage Condition: -20°C Freezer