7-hydroxy-2-oxo-2H-chromene-3-carbonitrile

• ChemBase ID: 155849
• Molecular Formular: C10H5NO3
• Molecular Mass: 187.1516
• Monoisotopic Mass: 187.02694303
• SMILES: c1cc(cc2c1cc(c(=O)o2)C#N)O
• Canonical SMILES: N#Cc1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H
• InChIKey: IJQYTHQDUDCJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 7-hydroxy-2-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-7-hydroxycoumarin; 3-Cyanoumbelliferone

Database IDs

• CAS Number: 19088-73-4
• MDL Number: MFCD00037480
• Beilstein Number: 153271
• PubChem SID: 162249987; 24857230
• PubChem CID: 5393173

CALCULATED PROPERTIES

• Acid pKa: 6.8206677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2715122
• LogD (pH = 7.4): 0.6212258
• Log P: 1.2916529
• Molar Refractivity: 48.5831 cm^3
• Polarizability: 18.024284 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble
• Melting Point: ≥250 °C(lit.)
• Fluorescence: λex 408 nm; λem 450 nm in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... MIF(4282)

Product Information

• Purity: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C10H5NO3