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

• ChemBase ID: 296582
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1c(nc(s1)N)CC(=O)O.Cl
• Canonical SMILES: Nc1nc(cs1)CC(=O)O.Cl
• InChI: InChI=1S/C5H6N2O2S.ClH/c6-5-7-3(2-10-5)1-4(8)9;/h2H,1H2,(H2,6,7)(H,8,9);1H
• InChIKey: ZEWJJZKVQOMYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2-amino-1,3-thiazol-4-yl)acetic acid hydrochloride
• Synonyms: 2-Amino-4-thiazoleacetic acid hydrochloride; 2-氨基-4-噻唑乙酸盐酸盐

Database IDs

• CAS Number: 66659-20-9
• MDL Number: MFCD06658943
• PubChem SID: 180682113
• PubChem CID: 13017673

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: ca 152°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%