2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetic acid

• ChemBase ID: 56272
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: n1(c(ccc1)C(=O)C(=O)O)C
• Canonical SMILES: OC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C7H7NO3/c1-8-4-2-3-5(8)6(9)7(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: QFNZDWKDZWPYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetic acid
• IUPAC Traditional name: (1-methylpyrrol-2-yl)(oxo)acetic acid
• Synonyms: (1-Methyl-1H-pyrrol-2-yl)(oxo)acetic acid

Database IDs

• CAS Number: 21898-43-1
• MDL Number: MFCD11983457
• PubChem SID: 162061035
• PubChem CID: 20303805

CALCULATED PROPERTIES

• Acid pKa: 2.8492253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8838428
• LogD (pH = 7.4): -2.7759407
• Log P: 0.7140488
• Molar Refractivity: 37.7887 cm^3
• Polarizability: 14.133337 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false