benzyl N-(6-oxo-1,6-dihydropyridazin-3-yl)carbamate

• ChemBase ID: 77545
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1c(ccc(=O)[nH]1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(=O)[nH]n1)OCc1ccccc1
• InChI: InChI=1S/C12H11N3O3/c16-11-7-6-10(14-15-11)13-12(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)(H,13,14,17)
• InChIKey: MXLWVORXJDVRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(6-oxo-1,6-dihydropyridazin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(6-oxo-1H-pyridazin-3-yl)carbamate
• Synonyms: 6-Amino-2H-pyridazin-3-one, 6-CBZ protected

Database IDs

• MDL Number: MFCD08461636
• PubChem SID: 162042417
• PubChem CID: 26370287

CALCULATED PROPERTIES

• Acid pKa: 9.483808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1310335
• LogD (pH = 7.4): 1.1279151
• Log P: 1.1310735
• Molar Refractivity: 64.5106 cm^3
• Polarizability: 24.283937 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant