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

• ChemBase ID: 64883
• Molecular Formular: C8H8BrClN2O2S
• Molecular Mass: 311.58332
• Monoisotopic Mass: 309.91783819
• SMILES: s1c(cn2c1nc(c2)CCC(=O)O)Br.Cl
• Canonical SMILES: OC(=O)CCc1cn2c(n1)sc(c2)Br.Cl
• InChI: InChI=1S/C8H7BrN2O2S.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: KMDHBXXAOXPFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-80-3
• MDL Number: MFCD11109476
• PubChem SID: 162030622
• PubChem CID: 45480273

CALCULATED PROPERTIES

• Acid pKa: 2.8622568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61581457
• LogD (pH = 7.4): -1.992114
• Log P: 0.29573667
• Molar Refractivity: 65.7799 cm^3
• Polarizability: 21.180773 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

Product Information

• Purity: 95%; 95+%