1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxylic acid

• ChemBase ID: 116456
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C1(c2n(ccc2)CCN1)C(=O)O
• Canonical SMILES: OC(=O)C1NCCn2c1ccc2
• InChI: InChI=1S/C8H10N2O2/c11-8(12)7-6-2-1-4-10(6)5-3-9-7/h1-2,4,7,9H,3,5H2,(H,11,12)
• InChIKey: UCOVVOQXWHGWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxylic acid
• Synonyms: 1,2,3,4-Tetrahydropyrrolo[1,2-a]pyrazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD16653012
• PubChem SID: 162102169
• PubChem CID: 45496475

CALCULATED PROPERTIES

• Acid pKa: 1.7569551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.18992
• LogD (pH = 7.4): -2.23278
• Log P: -2.189664
• Molar Refractivity: 42.6999 cm^3
• Polarizability: 16.655422 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.247

Product Information

• Purity: 95+%