benzyl N-(6-chloropyridazin-3-yl)carbamate

• ChemBase ID: 77519
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1nc(ccc1Cl)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(nn1)Cl)OCc1ccccc1
• InChI: InChI=1S/C12H10ClN3O2/c13-10-6-7-11(16-15-10)14-12(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,16,17)
• InChIKey: WVOUUBWHJAPMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(6-chloropyridazin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(6-chloropyridazin-3-yl)carbamate
• Synonyms: 3-Amino-6-chloropyridazine, N-CBZ protected

Database IDs

• MDL Number: MFCD08461635
• PubChem SID: 162042391
• PubChem CID: 26370261

CALCULATED PROPERTIES

• Acid pKa: 12.563564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7759573
• LogD (pH = 7.4): 2.7759547
• Log P: 2.7759573
• Molar Refractivity: 71.0432 cm^3
• Polarizability: 25.70501 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant