ethyl 3-aminopyridine-4-carboxylate

• ChemBase ID: 66560
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1c(c(ccn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ccncc1N
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-5-7(6)9/h3-5H,2,9H2,1H3
• InChIKey: BIFLTHWDFNLOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminopyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-aminopyridine-4-carboxylate
• Synonyms: Ethyl 3-aminopyridine-4-carboxylate; 4-(Ethoxycarbonyl)pyridin-3-amine; Ethyl 3-aminoisonicotinate; ethyl 3-aminopyridine-4-carboxylate; Ethyl 3-amino-4-pyridinecarboxylate; 3-AMINO-ISONICOTINIC ACID ETHYL ESTER

Database IDs

• CAS Number: 14208-83-4
• MDL Number: MFCD03788270
• PubChem SID: 162032297
• PubChem CID: 2736365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93160266
• LogD (pH = 7.4): 0.93686473
• Log P: 0.9369323
• Molar Refractivity: 45.3754 cm^3
• Polarizability: 16.857542 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C; 61 - 63°C
• Hydrophobicity(logP): 1.77

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%