methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate

• ChemBase ID: 267410
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c(cco1)CNC(c1ncccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1occc1CNC(c1ccccn1)C
• InChI: InChI=1S/C14H16N2O3/c1-10(12-5-3-4-7-15-12)16-9-11-6-8-19-13(11)14(17)18-2/h3-8,10,16H,9H2,1-2H3
• InChIKey: UROSVQYEAWQLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate
• Synonyms: methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate

Database IDs

• MDL Number: MFCD12591398
• PubChem SID: 164323320
• PubChem CID: 43435734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7780012
• LogD (pH = 7.4): 1.7083358
• Log P: 1.7523551
• Molar Refractivity: 70.1496 cm^3
• Polarizability: 27.370888 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%