2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase ID: 44372
• Molecular Formular: C18H19ClN4O5
• Molecular Mass: 406.82026
• Monoisotopic Mass: 406.10439741
• SMILES: c1(c(=O)n(ncc1N1CCN(C(=O)OCc2ccccc2)CC1)CC(=O)O)Cl
• Canonical SMILES: OC(=O)Cn1ncc(c(c1=O)Cl)N1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H19ClN4O5/c19-16-14(10-20-23(17(16)26)11-15(24)25)21-6-8-22(9-7-21)18(27)28-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,24,25)
• InChIKey: QELQPUOINUEWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC Traditional name: (4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxopyridazin-1-yl)acetic acid
• Synonyms: 2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid; [4-{4-[(Benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid; [4-Piperazin-1-yl-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid, N4-CBZ protected

Database IDs

• MDL Number: MFCD09864830
• PubChem SID: 162049135
• PubChem CID: 42544145

CALCULATED PROPERTIES

• Acid pKa: 3.630682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.70726204
• LogD (pH = 7.4): -2.173355
• Log P: 1.1588736
• Molar Refractivity: 101.9852 cm^3
• Polarizability: 38.234753 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 132 °C; 129-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%