1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 70271
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: S1C(NCC1)C(=O)O
• Canonical SMILES: OC(=O)C1NCCS1
• InChI: InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)
• InChIKey: ULSZVNJBVJWEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: 1,3-thiazolidine-2-carboxylic acid
• Synonyms: Thiadiazole-2-carboxylic acid; 1,3-Thiazolane-2-carboxylic acid; 1,3-Thiazolidine-2-carboxylic acid; Thiazolidine-2-carboxylic acid; beta-Thiaproline; Thiazolidine-2-carboxylic acid; 噻唑烷-2-甲酸

Database IDs

• CAS Number: 65126-70-7; 16310-13-7
• EC Number: 000-000-0
• MDL Number: MFCD00068005
• Beilstein Number: 112783
• PubChem SID: 162035994; 24870454
• PubChem CID: 42486

CALCULATED PROPERTIES

• Acid pKa: 2.407005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4591315
• LogD (pH = 7.4): -2.6167521
• Log P: -2.4580314
• Molar Refractivity: 30.9886 cm^3
• Polarizability: 12.54444 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 °C(lit.); 176°C; ca 184°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C4H7NO2S

DETAILS

Sigma Aldrich - 467995

Packaging
5 g in glass bottle