ethyl 2-aminopyridine-4-carboxylate

• ChemBase ID: 16244
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1cnc(cc1C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ccnc(c1)N
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3,(H2,9,10)
• InChIKey: XVBZFXZNJAFCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-aminopyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-aminopyridine-4-carboxylate
• Synonyms: ethyl 2-aminopyridine-4-carboxylate; 2-Amino-isonicotinic acid ethyl ester; Ethyl 2-aminopyridine-4-carboxylate; 2-Amino-4-(ethoxycarbonyl)pyridine; Ethyl 2-aminoisonicotinate 97%; 2-Amino-isonicotinic acid ethyl ester; Ethyl 2-aminoisonicotinate

Database IDs

• CAS Number: 13362-30-6
• MDL Number: MFCD03791260
• PubChem SID: 160979551
• PubChem CID: 7015521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7464358
• LogD (pH = 7.4): 0.8793778
• Log P: 0.88138986
• Molar Refractivity: 45.6889 cm^3
• Polarizability: 16.855944 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 124 °C; 123.5-123.6°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - ADE000143

Other Notes
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