methyl 2-aminothiophene-3-carboxylate

• ChemBase ID: 26704
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(c(scc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccsc1N
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
• InChIKey: DGGJQLCAYQCPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-aminothiophene-3-carboxylate
• Synonyms: Methyl 2-amino-3-thiophenecarboxylate; 2-Amino-3-(methoxycarbonyl)thiophene; Methyl 2-aminothiophene-3-carboxylate; Methyl 2-aminothiophene-3-carboxylate; 2-氨基噻吩-3-羧酸甲酯

Database IDs

• CAS Number: 4651-81-4
• EC Number: 225-084-8
• MDL Number: MFCD00159547
• PubChem SID: 24880077; 160990011
• PubChem CID: 78381

CALCULATED PROPERTIES

• Acid pKa: 17.759457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7442348
• LogD (pH = 7.4): 1.7442348
• Log P: 1.7442348
• Molar Refractivity: 39.0494 cm^3
• Polarizability: 14.631905 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81 °C; 76-81 °C(lit.); 76-81°C; 78 - 80°C; 99 - 103 °C
• Partition Coefficient: 0.499
• Hydrophobicity(logP): 1.863

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Linear Formula: C4H2SCOOCH3NH2

DETAILS

Sigma Aldrich - 563080

Packaging
5 g in glass bottle