ethyl 2-(3-aminopyridin-4-yl)acetate

• ChemBase ID: 283496
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(Cc1c(N)cncc1)OCC
• Canonical SMILES: CCOC(=O)Cc1ccncc1N
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)5-7-3-4-11-6-8(7)10/h3-4,6H,2,5,10H2,1H3
• InChIKey: WPJVPWFOTVTANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-aminopyridin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-aminopyridin-4-yl)acetate
• Synonyms: ethyl 2-(3-aminopyridin-4-yl)acetate

Database IDs

• CAS Number: 65645-57-0
• MDL Number: MFCD11616146
• PubChem SID: 180669027
• PubChem CID: 12407502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23834169
• LogD (pH = 7.4): 0.060830276
• Log P: 0.06709774
• Molar Refractivity: 49.4268 cm^3
• Polarizability: 18.71191 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%; 98%