2-amino-4-(4-methylphenyl)thiophen-3-yl propanoate

• ChemBase ID: 296690
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: CCC(=O)Oc1c(csc1N)c1ccc(cc1)C
• Canonical SMILES: CCC(=O)Oc1c(N)scc1c1ccc(cc1)C
• InChI: InChI=1S/C14H15NO2S/c1-3-12(16)17-13-11(8-18-14(13)15)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3
• InChIKey: YBSHPLYTBRSDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-methylphenyl)thiophen-3-yl propanoate
• IUPAC Traditional name: 2-amino-4-(4-methylphenyl)thiophen-3-yl propanoate
• Synonyms: 2-Amino-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate; Ethyl 2-amino-4-(p-tolyl)thiophene-3-carboxylate; 2-氨基-4-(对甲苯基)噻吩-3-羧酸乙酯

Database IDs

• CAS Number: 15854-08-7
• MDL Number: MFCD01827729
• PubChem SID: 180682221
• PubChem CID: 73995125

CALCULATED PROPERTIES

• Acid pKa: 19.895353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5592012
• LogD (pH = 7.4): 3.5592012
• Log P: 3.5592012
• Molar Refractivity: 72.9608 cm^3
• Polarizability: 29.08944 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%