ethyl 2-(2-amino-1,3-thiazol-5-yl)acetate hydrochloride

• ChemBase ID: 64605
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(ncc(s1)CC(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)Cc1cnc(s1)N.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-2-11-6(10)3-5-4-9-7(8)12-5;/h4H,2-3H2,1H3,(H2,8,9);1H
• InChIKey: MIKQSZRCXKHUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-amino-1,3-thiazol-5-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-amino-1,3-thiazol-5-yl)acetate hydrochloride
• Synonyms: Ethyl 2-(2-aminothiazol-5-yl)acetate hydrochloride

Database IDs

• CAS Number: 62557-32-8
• MDL Number: MFCD18384953
• PubChem SID: 162030344
• PubChem CID: 71299020

CALCULATED PROPERTIES

• Acid pKa: 16.685583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69273615
• LogD (pH = 7.4): 0.7593195
• Log P: 0.76025236
• Molar Refractivity: 46.0495 cm^3
• Polarizability: 17.46359 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%