methyl 2-amino-2-(pyridin-3-yl)acetate

• ChemBase ID: 265718
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(C(c1cnccc1)N)OC
• Canonical SMILES: COC(=O)C(c1cccnc1)N
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)7(9)6-3-2-4-10-5-6/h2-5,7H,9H2,1H3
• InChIKey: AHRUJZICYBJXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(pyridin-3-yl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(pyridin-3-yl)acetate
• Synonyms: methyl 2-amino-2-(pyridin-3-yl)acetate

Database IDs

• MDL Number: MFCD12151732
• PubChem SID: 164321628
• PubChem CID: 45082574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.233799
• LogD (pH = 7.4): -0.32433668
• Log P: -0.28282452
• Molar Refractivity: 42.9735 cm^3
• Polarizability: 17.24985 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.72

Product Information

• Purity: 95%