2-(carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 75254
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: n1(c(c(C(=O)O)cc1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1n(C)ccc1C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
• InChIKey: HCEANTQTOYOMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid
• Synonyms: (3-Carboxy-1-methyl-1H-pyrrol-2-yl)acetic acid; 2-(Carboxymethyl)-1-methyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 83863-74-5
• MDL Number: MFCD00044904
• PubChem SID: 162040172
• PubChem CID: 3019432

CALCULATED PROPERTIES

• Acid pKa: 3.3415034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7998767
• LogD (pH = 7.4): -5.8519764
• Log P: 0.49213833
• Molar Refractivity: 44.1548 cm^3
• Polarizability: 16.471092 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold