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

• ChemBase ID: 239345
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: N1(C(=O)OC)Cc2c(nnc(c2)Cl)CC1
• Canonical SMILES: COC(=O)N1Cc2cc(Cl)nnc2CC1
• InChI: InChI=1S/C9H10ClN3O2/c1-15-9(14)13-3-2-7-6(5-13)4-8(10)12-11-7/h4H,2-3,5H2,1H3
• InChIKey: FCMAEEWDOKAVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378724
• PubChem SID: 164295255
• PubChem CID: 53791974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4573187
• LogD (pH = 7.4): 0.45731944
• Log P: 0.45731947
• Molar Refractivity: 56.7998 cm^3
• Polarizability: 20.989801 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%