[2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridin-4-yl]methanamine

• ChemBase ID: 258809
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c12c(OCO1)ccc(c2)COc1nccc(c1)CN
• Canonical SMILES: NCc1ccnc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N2O3/c15-7-10-3-4-16-14(6-10)17-8-11-1-2-12-13(5-11)19-9-18-12/h1-6H,7-9,15H2
• InChIKey: OWLXWVCYOVOZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridin-4-yl]methanamine
• Synonyms: [2-(2H-1,3-benzodioxol-5-ylmethoxy)pyridin-4-yl]methanamine

Database IDs

• MDL Number: MFCD09814178
• PubChem SID: 164314719
• PubChem CID: 18070714

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2822846
• LogD (pH = 7.4): -0.11423136
• Log P: 1.6658347
• Molar Refractivity: 69.5307 cm^3
• Polarizability: 27.370262 Å^3
• Polar Surface Area: 66.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%