2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid

• ChemBase ID: 279130
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C12(C(C1)C(=O)O)c1c(OCC2)cccc1
• Canonical SMILES: OC(=O)C1CC21CCOc1c2cccc1
• InChI: InChI=1S/C12H12O3/c13-11(14)9-7-12(9)5-6-15-10-4-2-1-3-8(10)12/h1-4,9H,5-7H2,(H,13,14)
• InChIKey: JXJOMJKPHPZPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid
• IUPAC Traditional name: 2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid
• Synonyms: 2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropane]-2'-carboxylic acid

Database IDs

• MDL Number: MFCD16744576
• PubChem SID: 164335040
• PubChem CID: 54595155

CALCULATED PROPERTIES

• Acid pKa: 4.0986724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23110676
• LogD (pH = 7.4): -1.4536566
• Log P: 1.6461165
• Molar Refractivity: 53.8932 cm^3
• Polarizability: 21.117933 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%