ethyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26470
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: c1(c(sc(c1c1cc(Cl)ccc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1cccc(c1)Cl)C
• InChI: InChI=1S/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-5-4-6-10(15)7-9/h4-7H,3,16H2,1-2H3
• InChIKey: GEHMIIDYUWPPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate; 2-Amino-4-(3-chloro-phenyl)-5-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 350989-54-7
• MDL Number: MFCD01922200
• PubChem SID: 160989777
• PubChem CID: 903832

CALCULATED PROPERTIES

• Acid pKa: 18.502048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9981737
• LogD (pH = 7.4): 4.9981737
• Log P: 4.9981737
• Molar Refractivity: 78.7953 cm^3
• Polarizability: 30.965158 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.2

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%