tert-butyl 3-chloro-5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

• ChemBase ID: 179901
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: Clc1cc2c(nn1)CCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(nn2)Cl)OC(C)(C)C
• InChI: InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-10(13)15-14-9/h6H,4-5,7H2,1-3H3
• InChIKey: SGJQXSBRQFKNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-chloro-5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-chloro-5H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

Database IDs

• CAS Number: 1251015-71-0
• PubChem SID: 164235811
• PubChem CID: 71753044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5112784
• LogD (pH = 7.4): 1.5112791
• Log P: 1.5112791
• Molar Refractivity: 70.6054 cm^3
• Polarizability: 26.462109 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true