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

• ChemBase ID: 64720
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: s1c(cn2c1nc(c2)CCC(=O)O)C.Cl
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CCC(=O)O.Cl
• InChI: InChI=1S/C9H10N2O2S.ClH/c1-6-4-11-5-7(2-3-8(12)13)10-9(11)14-6;/h4-5H,2-3H2,1H3,(H,12,13);1H
• InChIKey: QKSIMVFVOOKUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-75-6
• MDL Number: MFCD11109475
• PubChem SID: 162030459
• PubChem CID: 56777014

CALCULATED PROPERTIES

• Acid pKa: 3.8108406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24711086
• LogD (pH = 7.4): -1.3959272
• Log P: 0.48318097
• Molar Refractivity: 64.0535 cm^3
• Polarizability: 19.855173 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+%