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

• ChemBase ID: 26369
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1(c(csc1N)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-16-12(15)10-8(6-17-11(10)14)7-4-2-3-5-9(7)13/h2-6H,14H2,1H3
• InChIKey: ICMQOSDBGOSLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350997-11-4
• MDL Number: MFCD01923581
• PubChem SID: 160989676
• PubChem CID: 874721

CALCULATED PROPERTIES

• Acid pKa: 17.558413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9955049
• LogD (pH = 7.4): 3.9955049
• Log P: 3.9955049
• Molar Refractivity: 68.9904 cm^3
• Polarizability: 27.380157 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 4.222

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%