3-(3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid

• ChemBase ID: 18830
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12c(OCCC2)ccc(c1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C12H14O3/c13-12(14)6-4-9-3-5-11-10(8-9)2-1-7-15-11/h3,5,8H,1-2,4,6-7H2,(H,13,14)
• InChIKey: FAIYPDNLZRNKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid
• Synonyms: 3-Chroman-6-yl-propionic acid

Database IDs

• MDL Number: MFCD08146588
• PubChem SID: 160982137
• PubChem CID: 6504214

CALCULATED PROPERTIES

• Acid pKa: 4.35657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2105566
• LogD (pH = 7.4): -0.53874755
• Log P: 2.3823488
• Molar Refractivity: 56.3404 cm^3
• Polarizability: 21.763876 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