3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid

• ChemBase ID: 10505
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1cc(cc2c1OCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H12O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1,3,7H,2,4-6H2,(H,12,13)
• InChIKey: DPQFYUVHQLRVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• Synonyms: 5-(2-Carboxyethyl)-2,3-dihydro-1-benzofuran; 3-(2,3-Dihydrobenzo[b]furan-5-yl)propanoic acid; 3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid; 2,3-Dihydro-1-benzofuran-5-propanoic acid; 3-(2,3-Dihydrobenzofuran-5-yl)propanoic acid

Database IDs

• CAS Number: 215057-28-6
• MDL Number: MFCD03102298
• PubChem SID: 160973812
• PubChem CID: 2815405

CALCULATED PROPERTIES

• Acid pKa: 4.247226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66368383
• LogD (pH = 7.4): -1.062994
• Log P: 1.93778
• Molar Refractivity: 51.7394 cm^3
• Polarizability: 19.926456 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C; 92 - 94°C; 95-97°C
• Hydrophobicity(logP): 1.807

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

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