pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 88644
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1cccn2c1ccc2C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n1cccn2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-3-7-9-4-1-5-10(6)7/h1-5H,(H,11,12)
• InChIKey: WYHFPYZZMNSIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• Synonyms: 6-Carboxypyrrolo[1,2-a]pyrimidine; Pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 1083196-26-2
• PubChem SID: 162075565
• PubChem CID: 45356733

CALCULATED PROPERTIES

• Acid pKa: 3.6025524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5567435
• LogD (pH = 7.4): -3.0053656
• Log P: 0.33713347
• Molar Refractivity: 43.0701 cm^3
• Polarizability: 15.659063 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant