2-chloro-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide hydrochloride

• ChemBase ID: 273549
• Molecular Formular: C10H15Cl2N3OS
• Molecular Mass: 296.2166
• Monoisotopic Mass: 295.03128848
• SMILES: c1(nc(cs1)CN1CCCC1)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)CN1CCCC1.Cl
• InChI: InChI=1S/C10H14ClN3OS.ClH/c11-5-9(15)13-10-12-8(7-16-10)6-14-3-1-2-4-14;/h7H,1-6H2,(H,12,13,15);1H
• InChIKey: HPCHGNCYAAYSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD18785506
• PubChem SID: 164329459
• PubChem CID: 54592870

CALCULATED PROPERTIES

• Acid pKa: 10.596578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15733457
• LogD (pH = 7.4): 1.4127012
• Log P: 1.5200089
• Molar Refractivity: 65.9174 cm^3
• Polarizability: 24.908173 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%