N'-[bis(pyridin-2-yl)methylidene]benzohydrazide

• ChemBase ID: 137418
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: c1ccc(cc1)C(=O)N/N=C(/c1ccccn1)\c1ccccn1
• Canonical SMILES: O=C(c1ccccc1)N/N=C(/c1ccccn1)\c1ccccn1
• InChI: InChI=1S/C18H14N4O/c23-18(14-8-2-1-3-9-14)22-21-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16/h1-13H,(H,22,23)
• InChIKey: JKDNNYIZVUOWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[bis(pyridin-2-yl)methylidene]benzohydrazide
• IUPAC Traditional name: N'-[bis(pyridin-2-yl)methylidene]benzohydrazide
• Synonyms: Di-2-pyridyl ketone benzoylhydrazone; 二-2-吡啶基酮苯甲酰腙

Database IDs

• CAS Number: 101342-95-4
• MDL Number: MFCD00274257
• PubChem SID: 162231681
• PubChem CID: 688285

CALCULATED PROPERTIES

• Acid pKa: 10.555404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0460231
• LogD (pH = 7.4): 3.0460684
• Log P: 3.0463412
• Molar Refractivity: 87.1692 cm^3
• Polarizability: 33.09894 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C18H14N4O