3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid

• ChemBase ID: 285165
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: C12(C(C1)C(=O)O)c1c(CCC2)cccc1
• Canonical SMILES: OC(=O)C1CC21CCCc1c2cccc1
• InChI: InChI=1S/C13H14O2/c14-12(15)11-8-13(11)7-3-5-9-4-1-2-6-10(9)13/h1-2,4,6,11H,3,5,7-8H2,(H,14,15)
• InChIKey: WVRLFWFGLWUZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid
• IUPAC Traditional name: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid
• Synonyms: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid

Database IDs

• MDL Number: MFCD16744580
• PubChem SID: 180670696
• PubChem CID: 56828672

CALCULATED PROPERTIES

• Acid pKa: 4.5951657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8168212
• LogD (pH = 7.4): 0.041078497
• Log P: 2.7715847
• Molar Refractivity: 57.0016 cm^3
• Polarizability: 22.189512 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%