4-({2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene}methyl)-2-methoxyphenol

• ChemBase ID: 158734
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: COc1c(ccc(c1)/C=N/N=C/c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(/C=N/N=C/c2ccc(c(c2)OC)O)ccc1O
• InChI: InChI=1S/C16H16N2O4/c1-21-15-7-11(3-5-13(15)19)9-17-18-10-12-4-6-14(20)16(8-12)22-2/h3-10,19-20H,1-2H3
• InChIKey: GGQDJSIYHIRXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene}methyl)-2-methoxyphenol; 4-[(1E)-[(E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene]methyl]-2-methoxyphenol
• IUPAC Traditional name: 4-({2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene}methyl)-2-methoxyphenol; 4-[(1E)-[(E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene]methyl]-2-methoxyphenol
• Synonyms: Vanillin azine; 4,4'-(Hydrazine-1,2-diylidenebis(methanylylidene))bis(2-methoxyphenol); 联氮香兰素

Database IDs

• CAS Number: 1696-60-2
• MDL Number: MFCD00008364
• PubChem SID: 24853988; 162252870
• PubChem CID: 5816096

CALCULATED PROPERTIES

• Acid pKa: 9.209811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.517701
• LogD (pH = 7.4): 2.511129
• Log P: 2.517785
• Molar Refractivity: 84.6864 cm^3
• Polarizability: 31.292824 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181 °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: 95+%; 99%
• Linear Formula: [4-(HO)C6H3-3-(OCH3)CH=N-]2

DETAILS

Sigma Aldrich - 235628

Packaging
5 g in glass bottle