N'-(2-chloroacetyl)-3-phenylpropanehydrazide

• ChemBase ID: 51105
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(NNC(=O)CCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)CCc1ccccc1
• InChI: InChI=1S/C11H13ClN2O2/c12-8-11(16)14-13-10(15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15)(H,14,16)
• InChIKey: LPJUAUOATRAECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-3-phenylpropanehydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-3-phenylpropanehydrazide
• Synonyms: N'-(Chloroacetyl)-3-phenylpropanohydrazide

Database IDs

• MDL Number: MFCD00544442
• PubChem SID: 162055868
• PubChem CID: 45382083

CALCULATED PROPERTIES

• Acid pKa: 8.292241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1958944
• LogD (pH = 7.4): 1.1504388
• Log P: 1.1965146
• Molar Refractivity: 61.4079 cm^3
• Polarizability: 23.817295 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false