ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate

• ChemBase ID: 26468
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(sc(c1c1ccccc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)C
• InChI: InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10/h4-8H,3,15H2,1-2H3
• InChIKey: SXONDAWSQJWZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate; Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate; 2-Amino-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester; 2-氨基-5-甲基-4-苯基噻吩-3-羧酸乙酯

Database IDs

• CAS Number: 4815-37-6
• MDL Number: MFCD01763475
• PubChem SID: 160989775
• PubChem CID: 693902

CALCULATED PROPERTIES

• Acid pKa: 18.506308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.394129
• LogD (pH = 7.4): 4.394129
• Log P: 4.394129
• Molar Refractivity: 73.9905 cm^3
• Polarizability: 29.098583 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C; 91 - 93°C
• Hydrophobicity(logP): 4.479

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%