2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride

• ChemBase ID: 287047
• Molecular Formular: C8H10ClNO4S
• Molecular Mass: 251.6873
• Monoisotopic Mass: 251.00190649
• SMILES: O=C(c1c(C(=O)OC)c(N)cs1)OC.Cl
• Canonical SMILES: COC(=O)c1c(N)csc1C(=O)OC.Cl
• InChI: InChI=1S/C8H9NO4S.ClH/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2;/h3H,9H2,1-2H3;1H
• InChIKey: RETIFGMAGNDLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride
• IUPAC Traditional name: 2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride
• Synonyms: 4-Aminothiophene-2,3-dicarboxylic acid dimethyl ester hydrochloride; Dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride; Dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride; 4-氨基噻吩-2,3-二羧酸二甲酯盐酸盐

Database IDs

• CAS Number: 121071-71-4
• MDL Number: MFCD00205189
• PubChem SID: 180672578
• PubChem CID: 2808333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7141552
• LogD (pH = 7.4): 1.7141552
• Log P: 1.7141552
• Molar Refractivity: 51.6989 cm^3
• Polarizability: 19.161522 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%