4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 76442
• Molecular Formular: C10H6O3
• Molecular Mass: 174.15284
• Monoisotopic Mass: 174.03169405
• SMILES: o1cc(c(=O)c2c1cccc2)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
• InChIKey: FSMYWBQIMDSGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-oxochromene-3-carbaldehyde
• Synonyms: 4-Oxo-4H-1-benzopyran-3-carboxaldehyde; 3-Formylchromone; Chromone-3-carboxaldehyde; 4-oxo-4H-chromene-3-carbaldehyde; 3-Formylchromone; Chromone-3-carboxaldehyde; 4-氧代-4H-1-苯并吡喃-3-羧醛; 色酮-3-甲醛; 二氢色原酮-3-甲醛

Database IDs

• CAS Number: 17422-74-1
• EC Number: 241-451-5
• MDL Number: MFCD00014667
• Beilstein Number: 472849
• PubChem SID: 162041346; 24863967
• PubChem CID: 87112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0981073
• LogD (pH = 7.4): 1.0981073
• Log P: 1.0981073
• Molar Refractivity: 46.437 cm^3
• Polarizability: 17.534973 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C; 151-153 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 383449

Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

• For a review of chemistry, see: J. Heterocycl. Chem., 20, 1437 (1983).