2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

• ChemBase ID: 263472
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c12c(cc(cc2)OC)CCCC1CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)CCCC2CC(=O)O
• InChI: InChI=1S/C13H16O3/c1-16-11-5-6-12-9(7-11)3-2-4-10(12)8-13(14)15/h5-7,10H,2-4,8H2,1H3,(H,14,15)
• InChIKey: XSGCUQLKTRSCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
• Synonyms: 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11172884
• PubChem SID: 164319382
• PubChem CID: 10536899

CALCULATED PROPERTIES

• Acid pKa: 4.420102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5661095
• LogD (pH = 7.4): -0.19324993
• Log P: 2.6791747
• Molar Refractivity: 60.8184 cm^3
• Polarizability: 23.600534 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.885

Product Information

• Purity: 95%