1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid

• ChemBase ID: 181148
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C1(c2cc3c(OCCO3)cc2)(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H16O4/c15-13(16)14(5-1-2-6-14)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,5-8H2,(H,15,16)
• InChIKey: LERQNMXBXXERSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD00439344
• PubChem SID: 164237058
• PubChem CID: 749853

CALCULATED PROPERTIES

• Acid pKa: 3.860995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0052277
• LogD (pH = 7.4): -0.584767
• Log P: 2.6485386
• Molar Refractivity: 64.7983 cm^3
• Polarizability: 25.490507 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds