N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 240697
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c12cc(NCc3cnccc3)ccc1OCO2
• Canonical SMILES: c1ccc(cn1)CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O2/c1-2-10(7-14-5-1)8-15-11-3-4-12-13(6-11)17-9-16-12/h1-7,15H,8-9H2
• InChIKey: OMPJSXOWKKYUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxol-5-amine
• Synonyms: N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD04582089
• PubChem SID: 164296607
• PubChem CID: 2543250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4772495
• LogD (pH = 7.4): 1.5746676
• Log P: 1.5760581
• Molar Refractivity: 64.4744 cm^3
• Polarizability: 24.463581 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%