methyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26371
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: c1(c(csc1N)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
• InChIKey: DZCBSOKWTGUFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-4-(4-fluorophenyl)thiophene-3-carboxylic acid methyl ester; Methyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate; Methyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350997-12-5
• MDL Number: MFCD01827715
• PubChem SID: 160989678
• PubChem CID: 712401

CALCULATED PROPERTIES

• Acid pKa: 17.60764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.534162
• LogD (pH = 7.4): 3.534162
• Log P: 3.534162
• Molar Refractivity: 64.402 cm^3
• Polarizability: 25.169209 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 144-145°C
• Partition Coefficient: 2.358
• Hydrophobicity(logP): 3.902

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95%; 95+%; 96%