4-[2-(1-methyl-1,4-dihydropyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one hydrate

• ChemBase ID: 136846
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: Cn1cc/c(=C\C=C/2\C=CC(=O)C=C2)/cc1.O
• Canonical SMILES: O=C1C=C/C(=C/C=c/2\ccn(cc2)C)/C=C1.O
• InChI: InChI=1S/C14H13NO.H2O/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12;/h2-11H,1H3;1H2
• InChIKey: YVYPWIIOYSHDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1,4-dihydropyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one hydrate
• IUPAC Traditional name: brooker's merocyanine hydrate
• Synonyms: 4-[(1-Methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one hydrate; 4-[(1-甲基-4(1H)-吡啶亚基)亚乙基]-2,5-环己二烯-1-酮 水合物

Database IDs

• CAS Number: 123333-69-7
• MDL Number: MFCD00149583
• PubChem SID: 24854889; 162231114
• PubChem CID: 16211691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2653835
• LogD (pH = 7.4): 1.8323225
• Log P: 1.8474883
• Molar Refractivity: 71.7453 cm^3
• Polarizability: 24.846191 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-238 °C(lit.)
• Absorption Wavelength: λmax 443 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Empirical Formula (Hill Notation): C14H13NO · xH2O