N'-(1,2-dihydrophthalazin-1-ylidene)ethoxycarbohydrazide hydrochloride

• ChemBase ID: 157730
• Molecular Formular: C11H13ClN4O2
• Molecular Mass: 268.69952
• Monoisotopic Mass: 268.07270336
• SMILES: CCOC(=O)N/N=c\1/c2ccccc2cn[nH]1.Cl
• Canonical SMILES: CCOC(=O)N/N=c/1\[nH]ncc2c1cccc2.Cl
• InChI: InChI=1S/C11H12N4O2.ClH/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10;/h3-7H,2H2,1H3,(H,13,14)(H,15,16);1H
• InChIKey: OMCOKCNIYWULQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1,2-dihydrophthalazin-1-ylidene)ethoxycarbohydrazide hydrochloride
• IUPAC Traditional name: N'-(2H-phthalazin-1-ylidene)ethoxycarbohydrazide hydrochloride
• Synonyms: Ecarazine; Todralazine hydrochloride; 盐酸托屈嗪; 托屈嗪 盐酸盐

Database IDs

• CAS Number: 3778-76-5
• MDL Number: MFCD00057321
• PubChem SID: 162251867; 24900601
• PubChem CID: 19604

CALCULATED PROPERTIES

• Acid pKa: 8.687894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.511023
• LogD (pH = 7.4): 1.4966401
• Log P: 1.5112002
• Molar Refractivity: 74.0876 cm^3
• Polarizability: 23.306486 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FE2778600
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C11H12N4O2 · HCl

DETAILS

Sigma Aldrich - T9765

Biochem/physiol Actions
Antihypertensive