benzyl N-[1-(6-chloropyridazin-3-yl)ethyl]carbamate

• ChemBase ID: 77521
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: n1c(ccc(n1)Cl)C(NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccc(nn1)Cl)C)OCc1ccccc1
• InChI: InChI=1S/C14H14ClN3O2/c1-10(12-7-8-13(15)18-17-12)16-14(19)20-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,16,19)
• InChIKey: CNPYEQCURFURAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(6-chloropyridazin-3-yl)ethyl]carbamate
• IUPAC Traditional name: benzyl N-[1-(6-chloropyridazin-3-yl)ethyl]carbamate
• Synonyms: Benzyl [1-(6-chloropyridazin-3-yl)ethyl]carbamate; 3-(1-Aminoethyl)-6-chloropyridazine, N-CBZ protected

Database IDs

• MDL Number: MFCD08461634
• PubChem SID: 162042393
• PubChem CID: 44118795

CALCULATED PROPERTIES

• Acid pKa: 12.620146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5386403
• LogD (pH = 7.4): 2.5386384
• Log P: 2.5386407
• Molar Refractivity: 77.7556 cm^3
• Polarizability: 29.376467 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant