benzyl 2-(6-chloropyridazin-3-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 77522
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: n1nc(ccc1C1CCCN1C(=O)OCc1ccccc1)Cl
• Canonical SMILES: O=C(N1CCCC1c1ccc(nn1)Cl)OCc1ccccc1
• InChI: InChI=1S/C16H16ClN3O2/c17-15-9-8-13(18-19-15)14-7-4-10-20(14)16(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2
• InChIKey: YUGWLPWVAXTKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(6-chloropyridazin-3-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-(6-chloropyridazin-3-yl)pyrrolidine-1-carboxylate
• Synonyms: 2-(6-Chloropyridazin-3-yl)pyrrolidine, N-CBZ protected

Database IDs

• MDL Number: MFCD08461639
• PubChem SID: 162042394
• PubChem CID: 44118643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8113058
• LogD (pH = 7.4): 2.8113062
• Log P: 2.8113062
• Molar Refractivity: 85.4447 cm^3
• Polarizability: 32.326435 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant