4-oxo-4H-chromene-3-carboxylic acid

• ChemBase ID: 76451
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: o1cc(c(=O)c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)10(12)13/h1-5H,(H,12,13)
• InChIKey: PCIITXGDSHXTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H-chromene-3-carboxylic acid
• IUPAC Traditional name: 4-oxochromene-3-carboxylic acid
• Synonyms: Chromone-3-carboxylic acid; Chromone-3-carboxylic acid; 4-Oxo-4H-1-benzopyran-3-carboxylic acid; 色酮-3-甲酸; 二氢色原酮-3-甲酸

Database IDs

• CAS Number: 39079-62-4
• MDL Number: MFCD00017338
• Beilstein Number: 1074111
• PubChem SID: 24877896; 162041355
• PubChem CID: 181620

CALCULATED PROPERTIES

• Acid pKa: 5.887721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1077038
• LogD (pH = 7.4): -0.26455066
• Log P: 1.2567236
• Molar Refractivity: 47.3624 cm^3
• Polarizability: 18.021719 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-203°C; 202-205 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H6O4

DETAILS

Sigma Aldrich - 532576

Packaging
5 g in glass bottle