2-(2-amino-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 85174
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: s1cc(CC(=O)O)nc1N
• Canonical SMILES: Nc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)
• InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-amino-1,3-thiazol-4-yl)acetic acid
• Synonyms: 2-Amino-4-thiazoleacetic acid; 2-(2-aminothiazol-4-yl)acetic acid; (2-Amino-4-thiazolyl)acetic Acid; 2-Aminothiazol-4-ylacetic acid; 2-氨基-4-噻唑乙酸

Database IDs

• CAS Number: 29676-72-9; 29676-71-9
• EC Number: 249-769-6
• MDL Number: MFCD00010068
• Beilstein Number: 127415
• PubChem SID: 162072290; 24855010
• PubChem CID: 34665

CALCULATED PROPERTIES

• Acid pKa: 2.8071077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1468493
• LogD (pH = 7.4): -2.5119069
• Log P: -0.93457663
• Molar Refractivity: 36.3757 cm^3
• Polarizability: 13.604178 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 °C (dec.)(lit.); ca 130°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H6N2O2S

DETAILS

Sigma Aldrich - 249696

Packaging
25, 100 g in glass bottle