N-benzyl-3-(pyridin-4-ylformohydrazido)propanimidic acid

• ChemBase ID: 105603
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: O/C(=N\Cc1ccccc1)/CCNNC(=O)c1ccncc1
• Canonical SMILES: O/C(=N\Cc1ccccc1)/CCNNC(=O)c1ccncc1
• InChI: InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
• InChIKey: NOIIUHRQUVNIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(pyridin-4-ylformohydrazido)propanimidic acid
• IUPAC Traditional name: nialamide (substance)
• Synonyms: N-isonicotinoyl-N' [ β-(N-benzyl-carboxamido) ethyl] hydrazine; N-Benzyl-β-[isonicotinyl-hydrazine] propionamide; NIALAMIDE

Database IDs

• CAS Number: 51-12-7
• EC Number: 200-079-3
• PubChem SID: 162092535
• PubChem CID: 4472

CALCULATED PROPERTIES

• Acid pKa: 6.9985695
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1806331
• LogD (pH = 7.4): 0.6571868
• Log P: 1.2092208
• Molar Refractivity: 94.4283 cm^3
• Polarizability: 31.814278 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-153 °C

Safety Information

• Storage Condition: 0°C
• RTECS: NS1225000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02191508

Crystalline
Purity: ~95%
Monoamine Oxidase inhibitor