ethyl 2-(pyrrolidin-2-yl)-1,3-thiazole-4-carboxylate hydrochloride

• ChemBase ID: 64611
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: c1(nc(sc1)C1NCCC1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1csc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c1-2-14-10(13)8-6-15-9(12-8)7-4-3-5-11-7;/h6-7,11H,2-5H2,1H3;1H
• InChIKey: RWZYILAQTIQGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrrolidin-2-yl)-1,3-thiazole-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(pyrrolidin-2-yl)-1,3-thiazole-4-carboxylate hydrochloride
• Synonyms: R-Ethyl 2-(pyrrolidine-2-yl)thiazole-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09878585
• PubChem SID: 162030350
• PubChem CID: 44118267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3127837
• LogD (pH = 7.4): 0.38518962
• Log P: 1.4274429
• Molar Refractivity: 57.5296 cm^3
• Polarizability: 22.597916 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%