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

• ChemBase ID: 133573
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1cc(sc1)[C@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@@H](c1cccs1)N
• InChI: InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)/t5-/m1/s1
• InChIKey: XLMSKXASROPJNG-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: (S)-amino(thiophen-2-yl)acetic acid
• Synonyms: D-α-(2-Thienyl)glycine; (S)-2-THIENYLGLYCINE

Database IDs

• CAS Number: 43189-45-3
• EC Number: 256-134-7
• MDL Number: MFCD00078081
• PubChem SID: 24900494; 162227850
• PubChem CID: 736059

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%