methyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

• ChemBase ID: 279368
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C1(C(=O)c2c(CC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C12H12O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-5,10H,6-7H2,1H3
• InChIKey: YDDRYTDEKAPAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
• Synonyms: methyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Database IDs

• MDL Number: MFCD00667560
• PubChem SID: 164335278
• PubChem CID: 344494

CALCULATED PROPERTIES

• Acid pKa: 10.008013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1616843
• LogD (pH = 7.4): 2.1606364
• Log P: 2.1616976
• Molar Refractivity: 55.3875 cm^3
• Polarizability: 21.468039 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%