methyl 2-[(prop-2-en-1-yl)amino]pyridine-3-carboxylate

• ChemBase ID: 240206
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(C(=O)OC)c(nccc1)NCC=C
• Canonical SMILES: C=CCNc1ncccc1C(=O)OC
• InChI: InChI=1S/C10H12N2O2/c1-3-6-11-9-8(10(13)14-2)5-4-7-12-9/h3-5,7H,1,6H2,2H3,(H,11,12)
• InChIKey: GHNRHBZUGAHBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(prop-2-en-1-yl)amino]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(prop-2-en-1-ylamino)pyridine-3-carboxylate
• Synonyms: methyl 2-[(prop-2-en-1-yl)amino]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD16661809
• PubChem SID: 164296116
• PubChem CID: 19791950

CALCULATED PROPERTIES

• Acid pKa: 16.883076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1055765
• LogD (pH = 7.4): 2.2060788
• Log P: 2.2075357
• Molar Refractivity: 55.5964 cm^3
• Polarizability: 20.28053 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%