2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 272405
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C1(C(C1)C(=O)O)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1CC1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H12O2/c15-14(16)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H,8H2,(H,15,16)
• InChIKey: FYIYLUVAEOWOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(naphthalen-2-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068238
• PubChem SID: 164328315
• PubChem CID: 43810264

CALCULATED PROPERTIES

• Acid pKa: 4.7074866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.110108
• LogD (pH = 7.4): 0.33237436
• Log P: 2.9667504
• Molar Refractivity: 61.1367 cm^3
• Polarizability: 25.00597 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%