2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 33919
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c(C#N)cccn1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: N#Cc1cccnc1NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H11N3O2/c15-7-11-2-1-5-16-14(11)17-8-10-3-4-12-13(6-10)19-9-18-12/h1-6H,8-9H2,(H,16,17)
• InChIKey: RFIGSAREBPEMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-nicotinonitrile

Database IDs

• MDL Number: MFCD07801065
• PubChem SID: 160997226
• PubChem CID: 5311914

CALCULATED PROPERTIES

• Acid pKa: 17.064516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0253277
• LogD (pH = 7.4): 2.0265956
• Log P: 2.0266118
• Molar Refractivity: 70.5095 cm^3
• Polarizability: 26.305414 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false