7-propoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 254868
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(C(=O)O)Cc2c(OC1)cc(cc2)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)OCC(C2)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-2-5-16-11-4-3-9-6-10(13(14)15)8-17-12(9)7-11/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,15)
• InChIKey: HTQUFYWZAANEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 7-propoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 7-propoxychromane-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445195
• PubChem SID: 164310778
• PubChem CID: 16228607

CALCULATED PROPERTIES

• Acid pKa: 3.684823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5868743
• LogD (pH = 7.4): -0.91118145
• Log P: 2.4003427
• Molar Refractivity: 62.2535 cm^3
• Polarizability: 24.375622 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%