2-amino-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 102177
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: NC(Cc1cccs1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cccs1)N
• InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)
• InChIKey: WTOFYLAWDLQMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: α-amino-β-thiolpropionic acid; β(2-thienyl)alanine
• Synonyms: 3-(2-Thienyl)-DL-alanine; H-beta-(2-Thienyl)-DL-Ala-OH; 3-(2-Thienyl)-DL-alanine; 2-Amino-3-(2-thienyl)propionic acid; β-(2-THIENYL)-DL-ALANINE; 2-氨基-3-(2-噻吩基)丙酸; 3-(2-噻吩基)-DL-丙氨酸

Database IDs

• CAS Number: 2021-58-1
• EC Number: 217-967-1
• MDL Number: MFCD00005459
• Beilstein Number: 82874
• PubChem SID: 162088596; 24857270
• PubChem CID: 91444

CALCULATED PROPERTIES

• Acid pKa: 2.6036458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2710459
• LogD (pH = 7.4): -1.2759845
• Log P: -1.2708825
• Molar Refractivity: 42.1166 cm^3
• Polarizability: 16.592852 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~270 °C (dec.); 275-277 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~98%; ≥98%; ≥98.0% (NT)
• Grade: purum
• Empirical Formula (Hill Notation): C7H9NO2S

DETAILS

MP Biomedicals - 02100481

Crystalline
Purity: ~98%
Acts as a phenylalanine antagonist.

Sigma Aldrich - 287288

Packaging
1, 5 g in glass bottle