bis[(3-methoxyphenyl)methylidene]hydrazine

• ChemBase ID: 154979
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: COc1cc(ccc1)/C=N/N=C/c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)/C=N/N=C/c1cccc(c1)OC
• InChI: InChI=1S/C16H16N2O2/c1-19-15-7-3-5-13(9-15)11-17-18-12-14-6-4-8-16(10-14)20-2/h3-12H,1-2H3
• InChIKey: FBNPHFBYHYNMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(3-methoxyphenyl)methylidene]hydrazine
• IUPAC Traditional name: DMeOB
• Synonyms: 3-Methoxybenzaldehyde [(3-methoxyphenyl)methylene]hydrazone; DMeOB

Database IDs

• CAS Number: 40252-74-2
• MDL Number: MFCD01001892
• PubChem SID: 24894019; 162249117
• PubChem CID: 6891506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1249158
• LogD (pH = 7.4): 3.1249158
• Log P: 3.1249158
• Molar Refractivity: 80.7246 cm^3
• Polarizability: 30.072495 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~28 mg/mL; H2O: insoluble
• Apperance: yellow solid

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H16N2O2

DETAILS

Sigma Aldrich - D6317

Biochem/physiol Actions
Negative allosteric modulator at the metabotropic glutamate receptor mGluR5.