N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 14766
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c12c(ccc(c1)NCc1ccncc1)OCO2
• Canonical SMILES: n1ccc(cc1)CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O2/c1-2-12-13(17-9-16-12)7-11(1)15-8-10-3-5-14-6-4-10/h1-7,15H,8-9H2
• InChIKey: DTUPPQJARLKFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxol-5-amine
• Synonyms: Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine; N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD04520878
• PubChem SID: 160978073
• PubChem CID: 1087209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4357746
• LogD (pH = 7.4): 1.5740145
• Log P: 1.5760581
• Molar Refractivity: 64.4744 cm^3
• Polarizability: 24.46333 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%