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

• ChemBase ID: 31386
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O1c2c(CC1C)cc(cc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C12H14O3/c1-8-6-10-7-9(3-5-12(13)14)2-4-11(10)15-8/h2,4,7-8H,3,5-6H2,1H3,(H,13,14)
• InChIKey: BLRNUELPADPXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• Synonyms: 3-(2-Methyl-2,3-dihydro-benzofuran-5-yl)-propionic acid

Database IDs

• MDL Number: MFCD07400594
• PubChem SID: 160994693
• PubChem CID: 6497059

CALCULATED PROPERTIES

• Acid pKa: 4.334303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1618474
• LogD (pH = 7.4): -0.5834003
• Log P: 2.354355
• Molar Refractivity: 56.1582 cm^3
• Polarizability: 21.762184 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false