2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-[(3-hydroxypropyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase ID: 231044
• Molecular Formular: C14H14ClN5O2
• Molecular Mass: 319.74626
• Monoisotopic Mass: 319.08360239
• SMILES: n1(c2nc3c([nH]2)cccc3)c(=O)c(c(cn1)NCCCO)Cl
• Canonical SMILES: OCCCNc1cnn(c(=O)c1Cl)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H14ClN5O2/c15-12-11(16-6-3-7-21)8-17-20(13(12)22)14-18-9-4-1-2-5-10(9)19-14/h1-2,4-5,8,16,21H,3,6-7H2,(H,18,19)
• InChIKey: ZSWZCUMPNINDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-[(3-hydroxypropyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-[(3-hydroxypropyl)amino]pyridazin-3-one
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-4-chloro-5-(3-hydroxy-propylamino)-2H-pyridazin-3-one

Database IDs

• MDL Number: MFCD03964583
• PubChem SID: 164286954
• PubChem CID: 2384328

CALCULATED PROPERTIES

• Acid pKa: 10.877476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8783837
• LogD (pH = 7.4): 0.87826157
• Log P: 0.87838846
• Molar Refractivity: 83.3675 cm^3
• Polarizability: 32.120697 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%