ethyl 3-[(pyridin-2-yl)amino]propanoate

• ChemBase ID: 68361
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(CCNc1ccccn1)OCC
• Canonical SMILES: CCOC(=O)CCNc1ccccn1
• InChI: InChI=1S/C10H14N2O2/c1-2-14-10(13)6-8-12-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,11,12)
• InChIKey: UITNIDFEANEWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(pyridin-2-yl)amino]propanoate
• IUPAC Traditional name: ethyl 3-(pyridin-2-ylamino)propanoate
• Synonyms: Ethyl 3-(pyridin-2-ylamino)propanoate; N-2-Pyridinyl-β-alanine Ethyl Ester

Database IDs

• CAS Number: 103041-38-9
• MDL Number: MFCD09833621
• PubChem SID: 162034092
• PubChem CID: 11984503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1561603
• LogD (pH = 7.4): 0.99616706
• Log P: 1.0405071
• Molar Refractivity: 54.7101 cm^3
• Polarizability: 20.549538 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 48-50°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - E925620

An intermediate used in the synthesis of Dabigatran etexilate, as thrombin inhibitors. Ethyl Ester form of P993315.