2-amino-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 140165
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1cc(sc1)C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1cccs1)N
• InChI: InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)
• InChIKey: XLMSKXASROPJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: thienylglycine
• Synonyms: DL-α-Amino-2-thienylacetic acid; DL-2-(2-Thienyl)glycine; DL-α-Amino-2-thiopheneacetic acid; DL-alpha-(2-Thienyl)glycine; DL-alpha-Amino-2-thiopheneacetic acid; 2-amino-2-(thiophen-2-yl)acetic acid; AMINO-THIOPHEN-2-YL-ACETIC ACID; DL-α-氨基-2-噻吩乙酸; DL-2-(2-噻吩基)甘氨酸; DL-α-氨基噻吩-2-醋酸

Database IDs

• CAS Number: 21124-40-3
• EC Number: 244-225-4
• MDL Number: MFCD00005449
• Beilstein Number: 126780
• PubChem SID: 162234409; 24851320
• PubChem CID: 89435

CALCULATED PROPERTIES

• Acid pKa: 2.2779934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5555066
• LogD (pH = 7.4): -1.5967556
• Log P: -1.5555933
• Molar Refractivity: 37.2512 cm^3
• Polarizability: 14.768118 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C; 208-210 °C(lit.); 208-210°C; 208-212 °C
• Hydrophobicity(logP): -2.049

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (TLC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H7NO2S

DETAILS

Sigma Aldrich - 188808

Packaging
1, 5 g in glass bottle