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

• ChemBase ID: 72160
• Molecular Formular: C5H6ClNO2S
• Molecular Mass: 179.62464
• Monoisotopic Mass: 178.98077712
• SMILES: s1cnc(c1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1cscn1.Cl
• InChI: InChI=1S/C5H5NO2S.ClH/c7-5(8)1-4-2-9-3-6-4;/h2-3H,1H2,(H,7,8);1H
• InChIKey: XNWMOBQIRBVDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: 1,3-thiazol-4-ylacetic acid hydrochloride
• Synonyms: 1,3-Thiazol-4-ylacetic acid hydrochloride

Database IDs

• CAS Number: 7504-44-1
• MDL Number: MFCD09991935
• PubChem SID: 162037305
• PubChem CID: 52983600

CALCULATED PROPERTIES

• Acid pKa: 3.8202674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.221717
• LogD (pH = 7.4): -2.6796453
• Log P: 0.37815058
• Molar Refractivity: 32.202 cm^3
• Polarizability: 12.436548 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT