5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carboxylic acid

• ChemBase ID: 90971
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n12c(cnc1CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n1CCC2
• InChI: InChI=1S/C7H8N2O2/c10-7(11)5-4-8-6-2-1-3-9(5)6/h4H,1-3H2,(H,10,11)
• InChIKey: GDAOCGTXUVDBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carboxylic acid
• Synonyms: 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylic acid 97%

Database IDs

• CAS Number: 914637-68-6
• MDL Number: MFCD08235234
• PubChem SID: 162077675
• PubChem CID: 26967340

CALCULATED PROPERTIES

• Acid pKa: 1.1727599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3025682
• LogD (pH = 7.4): -1.6286943
• Log P: -1.2960528
• Molar Refractivity: 38.3792 cm^3
• Polarizability: 14.198402 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant