imidazo[1,2-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 18191
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1ccn2c(n1)nc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C7H5N3O2/c11-6(12)5-4-10-3-1-2-8-7(10)9-5/h1-4H,(H,11,12)
• InChIKey: GHGDMYPURSIGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-a]pyrimidine-2-carboxylic acid
• Synonyms: Imidazo[1,2-a]pyrimidine-2-carboxylic acid; 2-Carboxyimidazo[1,2-a]pyrimidine; Imidazo[1,2-a]pyrimidine-2-carboxylic acid 97%; Imidazo[1,2-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 64951-10-6
• MDL Number: MFCD03419484
• PubChem SID: 160981498
• PubChem CID: 326100

CALCULATED PROPERTIES

• Acid pKa: 3.203649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.461848
• LogD (pH = 7.4): -3.6010728
• Log P: -0.14927186
• Molar Refractivity: 41.6738 cm^3
• Polarizability: 14.839063 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°C; 255 - 257°C
• Hydrophobicity(logP): 0.671

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - CBR00103

Other Notes
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