2',3'-dihydrospiro[cyclopropane-1,1'-indene]-2-carboxylic acid

• ChemBase ID: 285055
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C12(C(C1)C(=O)O)c1c(CC2)cccc1
• Canonical SMILES: OC(=O)C1CC21CCc1c2cccc1
• InChI: InChI=1S/C12H12O2/c13-11(14)10-7-12(10)6-5-8-3-1-2-4-9(8)12/h1-4,10H,5-7H2,(H,13,14)
• InChIKey: UVOIDJPTVVIJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3'-dihydrospiro[cyclopropane-1,1'-indene]-2-carboxylic acid
• IUPAC Traditional name: 2',3'-dihydrospiro[cyclopropane-1,1'-indene]-2-carboxylic acid
• Synonyms: 2',3'-dihydrospiro[cyclopropane-1,1'-indene]-2-carboxylic acid

Database IDs

• MDL Number: MFCD16744607
• PubChem SID: 180670586
• PubChem CID: 62388836

CALCULATED PROPERTIES

• Acid pKa: 4.5253334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3098005
• LogD (pH = 7.4): -0.46136802
• Log P: 2.327016
• Molar Refractivity: 52.4006 cm^3
• Polarizability: 20.348825 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%