3-(cyanomethoxy)naphthalene-2-carboxylic acid

• ChemBase ID: 246724
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1(cc2c(cc1OCC#N)cccc2)C(=O)O
• Canonical SMILES: N#CCOc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C13H9NO3/c14-5-6-17-12-8-10-4-2-1-3-9(10)7-11(12)13(15)16/h1-4,7-8H,6H2,(H,15,16)
• InChIKey: URJQYCRUOVNLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyanomethoxy)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-(cyanomethoxy)naphthalene-2-carboxylic acid
• Synonyms: 3-(cyanomethoxy)naphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09811643
• PubChem SID: 164302634
• PubChem CID: 20117334

CALCULATED PROPERTIES

• Acid pKa: 3.5947618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09815593
• LogD (pH = 7.4): -1.3462939
• Log P: 1.9985664
• Molar Refractivity: 61.2915 cm^3
• Polarizability: 24.354033 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.752

Product Information

• Purity: 95%