methyl 4-aminothiophene-3-carboxylate hydrochloride

• ChemBase ID: 66545
• Molecular Formular: C6H8ClNO2S
• Molecular Mass: 193.65122
• Monoisotopic Mass: 192.99642718
• SMILES: c1c(c(cs1)N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cscc1N.Cl
• InChI: InChI=1S/C6H7NO2S.ClH/c1-9-6(8)4-2-10-3-5(4)7;/h2-3H,7H2,1H3;1H
• InChIKey: JGIRDDQLZLXRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminothiophene-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-aminothiophene-3-carboxylate hydrochloride
• Synonyms: 3-Aminothiophene-4-carboxylic acid methyl ester hydrochloride; Methyl 3-aminothiophene-4-carboxylate hydrochloride; Methyl 4-aminothiophene-3-carboxylate hydrochloride; 4-Amino-3-(methoxycarbonyl)thiophene hydrochloride; 3-氨基噻吩-4-羧酸甲酯盐酸盐

Database IDs

• CAS Number: 39978-14-8
• MDL Number: MFCD00068149
• PubChem SID: 162032283
• PubChem CID: 2777609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5782387
• LogD (pH = 7.4): 1.5782387
• Log P: 1.5782387
• Molar Refractivity: 39.8895 cm^3
• Polarizability: 14.6155815 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 159 - 161°C; 199-200°C dec.; 203-204°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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+%; 97%; 97+%