3-{2-chloroimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride

• ChemBase ID: 55454
• Molecular Formular: C8H8Cl2N2O2S
• Molecular Mass: 267.13232
• Monoisotopic Mass: 265.96835387
• SMILES: c1(sc2n(c1)cc(n2)CCC(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)CCc1cn2c(n1)sc(c2)Cl.Cl
• InChI: InChI=1S/C8H7ClN2O2S.ClH/c9-6-4-11-3-5(1-2-7(12)13)10-8(11)14-6;/h3-4H,1-2H2,(H,12,13);1H
• InChIKey: SKLVPNGNFBZOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-chloroimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{2-chloroimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
• Synonyms: 3-(2-Chloroimidazo[2,1-b][1,3]thiazol-6-yl)-propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18071316
• PubChem SID: 162060217
• PubChem CID: 53444464

CALCULATED PROPERTIES

• Acid pKa: 3.2865825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43648213
• LogD (pH = 7.4): -2.0493228
• Log P: 0.3081808
• Molar Refractivity: 62.9619 cm^3
• Polarizability: 20.138454 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false