5-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 68896
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(=O)cc(cn[nH]1)Cl
• Canonical SMILES: Clc1cc(=O)[nH]nc1
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
• InChIKey: NHMLZGFOEYLZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-chloro-2H-pyridazin-3-one
• Synonyms: 5-Chloropyridazin-3-(2H)-one; 5-chloropyridazin-3(2H)-one

Database IDs

• CAS Number: 660425-07-0
• MDL Number: MFCD12198134
• PubChem SID: 162034626
• PubChem CID: 19905718

CALCULATED PROPERTIES

• Acid pKa: 9.3697195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10776099
• LogD (pH = 7.4): 0.103711866
• Log P: 0.107812926
• Molar Refractivity: 30.7522 cm^3
• Polarizability: 11.031976 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%