2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridine-4-carbonitrile

• ChemBase ID: 258497
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: N#Cc1cc(ncc1)OCc1cc2c(OCO2)cc1
• Canonical SMILES: N#Cc1ccnc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10N2O3/c15-7-10-3-4-16-14(6-10)17-8-11-1-2-12-13(5-11)19-9-18-12/h1-6H,8-9H2
• InChIKey: OGFRLFDXKMGLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridine-4-carbonitrile
• Synonyms: 2-(1,3-benzodioxol-5-ylmethoxy)isonicotinonitrile

Database IDs

• MDL Number: MFCD09932918
• PubChem SID: 164314407
• PubChem CID: 24694427

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3961623
• LogD (pH = 7.4): 2.3961625
• Log P: 2.3961625
• Molar Refractivity: 66.7789 cm^3
• Polarizability: 25.852262 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%