3-(ethoxycarbonyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 297140
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: CCOC(=O)c1cc2c(c(c1O)C(=O)O)CCCC2
• Canonical SMILES: CCOC(=O)c1cc2CCCCc2c(c1O)C(=O)O
• InChI: InChI=1S/C14H16O5/c1-2-19-14(18)10-7-8-5-3-4-6-9(8)11(12(10)15)13(16)17/h7,15H,2-6H2,1H3,(H,16,17)
• InChIKey: NQDPXKMLMJUBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• Synonyms: 3-(Ethoxycarbonyl)-2-hydroxy-5,6,7,8-tetrahydro-1-naphthoic acid; 3-(乙氧基甲酰基)-2-羟基-5,6,7,8-四氢萘-1-羧酸

Database IDs

• CAS Number: 948006-26-6
• MDL Number: MFCD09258890
• PubChem SID: 180682671
• PubChem CID: 46741372

CALCULATED PROPERTIES

• Acid pKa: 2.617896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6453487
• LogD (pH = 7.4): 0.9339413
• Log P: 4.4398026
• Molar Refractivity: 69.5512 cm^3
• Polarizability: 26.07464 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 96%