6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

• ChemBase ID: 241572
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(c(nc2n1ccs2)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1c(nc2n1ccs2)C1CC1
• InChI: InChI=1S/C9H8N2O2S/c12-8(13)7-6(5-1-2-5)10-9-11(7)3-4-14-9/h3-5H,1-2H2,(H,12,13)
• InChIKey: MYNNRYMYQAYKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• IUPAC Traditional name: 6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• Synonyms: 6-cyclopropylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22421904
• PubChem SID: 164297482
• PubChem CID: 71756818

CALCULATED PROPERTIES

• Acid pKa: 3.5740228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0580379
• LogD (pH = 7.4): -2.5106053
• Log P: 0.72426873
• Molar Refractivity: 62.6368 cm^3
• Polarizability: 19.143091 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%