phthalazin-5-amine

• ChemBase ID: 66507
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1nncc2c(cccc12)N
• Canonical SMILES: Nc1cccc2c1cnnc2
• InChI: InChI=1S/C8H7N3/c9-8-3-1-2-6-4-10-11-5-7(6)8/h1-5H,9H2
• InChIKey: IXASUUHIFCTEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phthalazin-5-amine
• IUPAC Traditional name: phthalazin-5-amine
• Synonyms: 5-Aminophthalazine

Database IDs

• CAS Number: 102072-84-4
• MDL Number: MFCD08272072
• PubChem SID: 162032245
• PubChem CID: 11228869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16807167
• LogD (pH = 7.4): -0.065130435
• Log P: -0.06364576
• Molar Refractivity: 44.915 cm^3
• Polarizability: 17.220053 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%