1-[(3,4-dichlorophenyl)methyl]piperidine-4-carbohydrazide

• ChemBase ID: 42137
• Molecular Formular: C13H17Cl2N3O
• Molecular Mass: 302.19958
• Monoisotopic Mass: 301.07486754
• SMILES: C(=O)(C1CCN(Cc2cc(c(cc2)Cl)Cl)CC1)NN
• Canonical SMILES: NNC(=O)C1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H17Cl2N3O/c14-11-2-1-9(7-12(11)15)8-18-5-3-10(4-6-18)13(19)17-16/h1-2,7,10H,3-6,8,16H2,(H,17,19)
• InChIKey: ARYFFRRHNKOZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]piperidine-4-carbohydrazide
• Synonyms: 1-(3,4-Dichlorobenzyl)-4-piperidinecarbohydrazide

Database IDs

• MDL Number: MFCD03001279
• PubChem SID: 162046900
• PubChem CID: 2764283

CALCULATED PROPERTIES

• Acid pKa: 11.972293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35571706
• LogD (pH = 7.4): 1.8662983
• Log P: 2.0924244
• Molar Refractivity: 78.8985 cm^3
• Polarizability: 30.442698 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%