methyl 3-aminothiophene-2-carboxylate

• ChemBase ID: 16321
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(c(ccs1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1N
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
• InChIKey: TWEQNZZOOFKOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-aminothiophene-2-carboxylate
• Synonyms: Methyl-3-Aminothiophene-2-Carboxylate; Methyl 3-amino-2-thiophenecarboxylate; Methyl 3-amino-2-thiophenecarboxylate; 3-Amino-2-(methoxycarbonyl)thiophene; Methyl 3-aminothiophene-2-carboxylate; 3-Aminothiophene-2-carboxylic acid methyl ester; 3-Aminothiophene-2-carboxylic acid methyl ester; Methyl 3-aminothiophene-2-carboxylate; 3-氨基-2-噻吩甲酸甲酯; 3-氨基噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 22288-78-4
• EC Number: 244-895-8
• MDL Number: MFCD00009765
• Beilstein Number: 1365614
• PubChem SID: 160979628; 24853938
• PubChem CID: 89652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7106782
• LogD (pH = 7.4): 1.7106782
• Log P: 1.7106782
• Molar Refractivity: 39.6736 cm^3
• Polarizability: 14.621249 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.); 62-64°C; 63-67°C
• Boiling Point: 100-102 °C/0.1 mmHg(lit.); 100-102°C/0.1mm; 100-102°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• RTECS: XM8347500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C6H7NO2S

DETAILS

Sigma Aldrich - 232904

Packaging
10, 50 g in glass bottle