ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate

• ChemBase ID: 299932
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: s1c(c(c(c1)c1ccncc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccncc1
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-12(15)10-9(7-17-11(10)13)8-3-5-14-6-4-8/h3-7H,2,13H2,1H3
• InChIKey: LKLAPQXKZAVVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-(4-pyridinyl)-3-thiophenecarboxylate; 2-Amino-4-(4-pyridyl)thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(4-pyridyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 117516-88-8
• MDL Number: MFCD01922021
• PubChem SID: 180685463
• PubChem CID: 874726

CALCULATED PROPERTIES

• Acid pKa: 17.586212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.496204
• LogD (pH = 7.4): 2.530141
• Log P: 2.5305955
• Molar Refractivity: 66.7773 cm^3
• Polarizability: 26.440979 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%