4-oxo-6-(propan-2-yl)-4H-chromene-3-carbaldehyde

• ChemBase ID: 146287
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: CC(C)c1ccc2c(c1)c(=O)c(co2)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2)C(C)C
• InChI: InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3
• InChIKey: FRRYMYQANNFABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-(propan-2-yl)-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-isopropyl-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Isopropyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 3-Formyl-6-isopropylchromone; 6-异丙基-4-氧代-4H-1-苯并吡喃-3-甲醛; 3-甲酰基-6-异丙基色酮

Database IDs

• CAS Number: 49619-58-1
• MDL Number: MFCD00192183
• PubChem SID: 24865052; 162240485
• PubChem CID: 688711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3431165
• LogD (pH = 7.4): 2.3431165
• Log P: 2.3431165
• Molar Refractivity: 60.6278 cm^3
• Polarizability: 22.968779 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °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

Pharmacology Properties

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H12O3

DETAILS

Sigma Aldrich - 402141

Packaging
1 g in glass bottle