3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

• ChemBase ID: 117054
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12c(ccc(c1)CCC(=O)O)CCCC2
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C13H16O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h5,7,9H,1-4,6,8H2,(H,14,15)
• InChIKey: ZNRVEMZFEBYVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
• Synonyms: 3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD14534396
• PubChem SID: 162102269
• PubChem CID: 12646163

CALCULATED PROPERTIES

• Acid pKa: 4.8452535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.766778
• LogD (pH = 7.4): 0.995614
• Log P: 3.507817
• Molar Refractivity: 59.4488 cm^3
• Polarizability: 22.840439 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.846

Product Information

• Purity: 95%