methyl 2-amino-2-(thiophen-2-yl)acetate hydrochloride

• ChemBase ID: 265829
• Molecular Formular: C7H10ClNO2S
• Molecular Mass: 207.6778
• Monoisotopic Mass: 207.01207725
• SMILES: C(c1sccc1)(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(c1cccs1)N.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-10-7(9)6(8)5-3-2-4-11-5;/h2-4,6H,8H2,1H3;1H
• InChIKey: NZEQIXANVTXFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(thiophen-2-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(thiophen-2-yl)acetate hydrochloride
• Synonyms: methyl 2-amino-2-(thiophen-2-yl)acetate hydrochloride; Methyl alpha-aminothiophene-2-acetate hydrochloride; DL-alpha-(2-Thienyl)glycine methyl ester hydrochloride; DL-alpha-Amino-2-thiopheneacetic acid methyl ester hydrochloride; DL-α-氨基噻吩-2-醋酸甲酯盐酸盐

Database IDs

• MDL Number: MFCD04039779
• PubChem SID: 164321739
• PubChem CID: 24212017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.039482173
• LogD (pH = 7.4): 0.8188702
• Log P: 0.84772927
• Molar Refractivity: 42.0203 cm^3
• Polarizability: 16.833523 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; ca 180°C dec.
• Hydrophobicity(logP): 0.423

Safety Information

• 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: 95%; 98%