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

• ChemBase ID: 811985
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(C(=O)O)C1CCc2c(ccc(c2)OC)C1
• Canonical SMILES: COc1ccc2c(c1)CCC(C2)CC(=O)O
• InChI: InChI=1S/C13H16O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: HFCQYKCGYMWUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• Synonyms: (6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 100612-67-7

CALCULATED PROPERTIES

• Acid pKa: 4.2090006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3690037
• LogD (pH = 7.4): -0.3481375
• Log P: 2.6791747
• Molar Refractivity: 60.8184 cm^3
• Polarizability: 23.600996 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%