(2S)-2-amino-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 106193
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: N[C@H](C(=O)O)c1cscc1
• Canonical SMILES: OC(=O)[C@H](c1cscc1)N
• InChI: InChI=1S/C6H7NO2S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5H,7H2,(H,8,9)/t5-/m0/s1
• InChIKey: BVGBBSAQOQTNGF-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: (S)-amino(thiophen-3-yl)acetic acid
• Synonyms: L-α-(3-Thienyl)glycine; L-a-(3-THIENYL)GLYCINE; D-α-(3-Thienyl)glycine

Database IDs

• CAS Number: 1194-86-1; 1194-87-2
• MDL Number: MFCD00079617; MFCD00079614
• PubChem SID: 24900547; 24900528; 162092916
• PubChem CID: 16220058

CALCULATED PROPERTIES

• Acid pKa: 2.33612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6888837
• LogD (pH = 7.4): -1.7182349
• Log P: -1.6891506
• Molar Refractivity: 37.4671 cm^3
• Polarizability: 14.764615 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C6H7NO2S