5-[(4-chlorophenyl)formohydrazido]-5-oxopentanoic acid

• ChemBase ID: 21921
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: C(=O)(NNC(=O)CCCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NNC(=O)c1ccc(cc1)Cl)CCCC(=O)O
• InChI: InChI=1S/C12H13ClN2O4/c13-9-6-4-8(5-7-9)12(19)15-14-10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: KAFRAPGPZFAZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)formohydrazido]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[(4-chlorophenyl)formohydrazido]-5-oxopentanoic acid
• Synonyms: 5-[2-(4-Chlorobenzoyl)hydrazino]-5-oxopentanoicacid

Database IDs

• MDL Number: MFCD02375081
• PubChem SID: 160985228
• PubChem CID: 4180203

CALCULATED PROPERTIES

• Acid pKa: 3.7514896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.64117783
• LogD (pH = 7.4): -2.1786768
• Log P: 1.1079128
• Molar Refractivity: 68.3014 cm^3
• Polarizability: 26.125736 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false