1-hydrazinylidene-1,8a-dihydrophthalazine hydrochloride

• ChemBase ID: 103308
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: Cl.N/N=C\1/N=NC=C2C=CC=CC12
• Canonical SMILES: N/N=C\1/N=NC=C2C1C=CC=C2.Cl
• InChI: InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5,7H,9H2;1H
• InChIKey: SECXUXOCDLQOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydrazinylidene-1,8a-dihydrophthalazine hydrochloride
• IUPAC Traditional name: 1-hydrazinylidene-8aH-phthalazine hydrochloride
• Synonyms: 1-Hydrazinophthalazine hydrochloride; Apresoline; HYDRALAZINE

Database IDs

• CAS Number: 304-20-1
• EC Number: 206-151-0
• PubChem SID: 162090358
• PubChem CID: 71299680

CALCULATED PROPERTIES

• Acid pKa: 19.599264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017655293
• LogD (pH = 7.4): 0.017655833
• Log P: 0.017655838
• Molar Refractivity: 49.4817 cm^3
• Polarizability: 17.13262 Å^3
• Polar Surface Area: 63.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-282°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TH9000000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02151278

Hydrochloride
Crystalline
Monoamine Oxidase inhibitor