5-nitrophthalazine

• ChemBase ID: 66506
• Molecular Formular: C8H5N3O2
• Molecular Mass: 175.1442
• Monoisotopic Mass: 175.03817642
• SMILES: c1nncc2c(cccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cnnc2
• InChI: InChI=1S/C8H5N3O2/c12-11(13)8-3-1-2-6-4-9-10-5-7(6)8/h1-5H
• InChIKey: NWASGBYNFZVASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrophthalazine
• IUPAC Traditional name: 5-nitrophthalazine
• Synonyms: 5-Nitrophthalazine

Database IDs

• CAS Number: 89898-86-2
• MDL Number: MFCD08236796
• PubChem SID: 162032244
• PubChem CID: 11105874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7052624
• LogD (pH = 7.4): 0.70526433
• Log P: 0.7052644
• Molar Refractivity: 46.5351 cm^3
• Polarizability: 17.923592 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%