5H-imidazo[1,2-b]pyrazole-2-carboxylic acid

• ChemBase ID: 65042
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c1[nH]n2c(c1)nc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)cc[nH]2
• InChI: InChI=1S/C6H5N3O2/c10-6(11)4-3-9-5(8-4)1-2-7-9/h1-3,7H,(H,10,11)
• InChIKey: BSHRFDLYTAKECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-imidazo[1,2-b]pyrazole-2-carboxylic acid
• IUPAC Traditional name: 5H-imidazo[1,2-b]pyrazole-2-carboxylic acid
• Synonyms: 5H-Imidazo[1,2-b]pyrazole-2-carboxylic acid; 2-Carboxy-5H-imidazo[1,2-b]pyrazole; 5H-Imidazo[1,2-b]pyrazole-2-carboxylic acid 97%

Database IDs

• CAS Number: 914637-58-4
• MDL Number: MFCD08056315
• PubChem SID: 162030781
• PubChem CID: 26967321

CALCULATED PROPERTIES

• Acid pKa: 1.9748125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8454242
• LogD (pH = 7.4): -3.080134
• Log P: -1.1108953
• Molar Refractivity: 56.9581 cm^3
• Polarizability: 13.438667 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%