4-oxo-4-(pyren-1-yl)butanoic acid

• ChemBase ID: 149675
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
• InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(pyren-1-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(pyren-1-yl)butanoic acid
• Synonyms: γ-Oxo-1-pyrenebutyric acid; 4-oxo-4-(pyren-1-yl)butanoic acid; 4-Oxo-4-pyren-1-yl-butyric acid; γ-氧代-1-芘丁酸

Database IDs

• CAS Number: 7499-60-7
• MDL Number: MFCD00010369
• PubChem SID: 162243838; 24856661
• PubChem CID: 82011

CALCULATED PROPERTIES

• Acid pKa: 4.580516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.698657
• LogD (pH = 7.4): 0.9236609
• Log P: 3.6664379
• Molar Refractivity: 88.0187 cm^3
• Polarizability: 37.49066 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C; 184 °C (dec.)(lit.)
• Hydrophobicity(logP): 4.063

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

Product Information

• Purity: 95%; 95+%
• Grade: technical grade
• Empirical Formula (Hill Notation): C20H14O3

DETAILS

Sigma Aldrich - 275646

Packaging
5 g in glass bottle