(1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 795700
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1cc2c(cc1)CCC[C@H]2C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCc2c1cccc2
• InChI: InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)/t10-/m1/s1
• InChIKey: VDLWTJCSPSUGOA-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• Synonyms: (R)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 23357-47-3

CALCULATED PROPERTIES

• Acid pKa: 4.5662656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6677581
• LogD (pH = 7.4): -0.106403716
• Log P: 2.6482446
• Molar Refractivity: 49.7801 cm^3
• Polarizability: 19.234285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%