N'-(2-chloroacetyl)-4-(diethylamino)benzohydrazide hydrochloride

• ChemBase ID: 242743
• Molecular Formular: C13H19Cl2N3O2
• Molecular Mass: 320.21486
• Monoisotopic Mass: 319.08543222
• SMILES: C(=O)(NNC(=O)CCl)c1ccc(N(CC)CC)cc1.Cl
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)NNC(=O)CCl)CC.Cl
• InChI: InChI=1S/C13H18ClN3O2.ClH/c1-3-17(4-2)11-7-5-10(6-8-11)13(19)16-15-12(18)9-14;/h5-8H,3-4,9H2,1-2H3,(H,15,18)(H,16,19);1H
• InChIKey: KMVJJJCGLSABJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-4-(diethylamino)benzohydrazide hydrochloride
• IUPAC Traditional name: N'-(2-chloroacetyl)-4-(diethylamino)benzohydrazide hydrochloride
• Synonyms: N'-(chloroacetyl)-4-(diethylamino)benzohydrazide hydrochloride

Database IDs

• MDL Number: MFCD07289945
• PubChem SID: 164298653
• PubChem CID: 16196357

CALCULATED PROPERTIES

• Acid pKa: 8.247743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5707242
• LogD (pH = 7.4): 1.5423758
• Log P: 1.5934403
• Molar Refractivity: 76.6813 cm^3
• Polarizability: 28.426146 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%
• Salt Data: HCl