4-(2-methoxyphenyl)oxane-4-carboxylic acid

• ChemBase ID: 118436
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(c2c(OC)cccc2)(C(=O)O)CCOCC1
• Canonical SMILES: COc1ccccc1C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-16-11-5-3-2-4-10(11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
• InChIKey: KHVYTMKXKQRQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenyl)oxane-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenyl)oxane-4-carboxylic acid; 4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• CAS Number: 1039931-72-0
• MDL Number: MFCD11188908
• PubChem SID: 162098592
• PubChem CID: 28937766

CALCULATED PROPERTIES

• Acid pKa: 4.0745635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29176754
• LogD (pH = 7.4): -1.3849472
• Log P: 1.7298071
• Molar Refractivity: 62.4536 cm^3
• Polarizability: 24.38995 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Partition Coefficient: 1.45
• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%; 95+%