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

• ChemBase ID: 294765
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: O=C(O)CC1=CCCc2c1ccc(OC)c2
• Canonical SMILES: COc1ccc2c(c1)CCC=C2CC(=O)O
• InChI: InChI=1S/C13H14O3/c1-16-11-5-6-12-9(7-11)3-2-4-10(12)8-13(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
• InChIKey: LHJAOUWMVAESSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40154-29-8
• MDL Number: MFCD24479918
• PubChem SID: 180680296
• PubChem CID: 21691395

CALCULATED PROPERTIES

• Acid pKa: 4.2650456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1549984
• LogD (pH = 7.4): -0.57583416
• Log P: 2.4123287
• Molar Refractivity: 61.6684 cm^3
• Polarizability: 23.428423 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%