3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

• ChemBase ID: 68329
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: s1c2n(c(c1C(=O)O)C)ccn2
• Canonical SMILES: Cc1c(sc2n1ccn2)C(=O)O
• InChI: InChI=1S/C7H6N2O2S/c1-4-5(6(10)11)12-7-8-2-3-9(4)7/h2-3H,1H3,(H,10,11)
• InChIKey: AQIPOVXEAHMJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• IUPAC Traditional name: 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• Synonyms: 3-Methylimidazo[2,1-b]thiazole-2-carboxylic acid; 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

Database IDs

• CAS Number: 1017273-59-4
• MDL Number: MFCD11889936
• PubChem SID: 162034061
• PubChem CID: 56965725

CALCULATED PROPERTIES

• Acid pKa: 2.9798086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7845603
• LogD (pH = 7.4): -3.0387614
• Log P: -0.795187
• Molar Refractivity: 55.7024 cm^3
• Polarizability: 16.223522 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.334

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%