8-amino-2-sodio-1,2,3,4-tetrahydrophthalazine-1,4-dione hydrate

• ChemBase ID: 87170
• Molecular Formular: C8H8N3NaO3
• Molecular Mass: 217.15719
• Monoisotopic Mass: 217.04633541
• SMILES: [nH]1n(c(=O)c2c(cccc2N)c1=O)[Na].O
• Canonical SMILES: O=c1[nH]n([Na])c(=O)c2c1cccc2N.O
• InChI: InChI=1S/C8H7N3O2.Na.H2O/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;;/h1-3H,(H4,9,10,11,12,13);;1H2/q;+1;/p-1
• InChIKey: AKYQVJNOLOJPBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2-sodio-1,2,3,4-tetrahydrophthalazine-1,4-dione hydrate
• IUPAC Traditional name: 8-amino-2-sodio-3H-phthalazine-1,4-dione hydrate
• Synonyms: 3-Aminophthalhydrazide sodium salt hemihydrate 99%

Database IDs

• CAS Number: 206658-90-4
• MDL Number: MFCD06411582
• PubChem SID: 162074286
• PubChem CID: 44119319

CALCULATED PROPERTIES

• Acid pKa: 13.893196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.306454
• LogD (pH = 7.4): -1.3064008
• Log P: -1.3064
• Molar Refractivity: 46.5152 cm^3
• Polarizability: 18.156189 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true