5-[(2-chlorophenyl)formohydrazido]-5-oxopentanoic acid

• ChemBase ID: 14362
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: c1(C(=O)NNC(=O)CCCC(=O)O)c(cccc1)Cl
• Canonical SMILES: O=C(NNC(=O)c1ccccc1Cl)CCCC(=O)O
• InChI: InChI=1S/C12H13ClN2O4/c13-9-5-2-1-4-8(9)12(19)15-14-10(16)6-3-7-11(17)18/h1-2,4-5H,3,6-7H2,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: LIPJKVDWXXYYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)formohydrazido]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[(2-chlorophenyl)formohydrazido]-5-oxopentanoic acid
• Synonyms: 5-[N'-(2-Chloro-benzoyl)-hydrazino]-5-oxo-pentanoic acid

Database IDs

• MDL Number: MFCD02284320
• PubChem SID: 160977669
• PubChem CID: 3142079

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7259855
• LogD (pH = 7.4): -2.2143877
• Log P: 1.1079128
• Molar Refractivity: 68.3014 cm^3
• Polarizability: 26.138762 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.663704

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false