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

• ChemBase ID: 294054
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: O=C(O)Cc1cccn1C
• Canonical SMILES: OC(=O)Cc1cccn1C
• InChI: InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)
• InChIKey: SYYOUHJJSOLSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)acetic acid
• IUPAC Traditional name: (1-methylpyrrol-2-yl)acetic acid
• Synonyms: 1-Methylpyrrole-2-acetic acid; 1-METHYL-PYRROLE-2-ACETIC ACID

Database IDs

• CAS Number: 21898-59-9
• PubChem SID: 180679585
• PubChem CID: 89095

CALCULATED PROPERTIES

• Acid pKa: 4.6204114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.097889416
• LogD (pH = 7.4): -1.874654
• Log P: 0.8345554
• Molar Refractivity: 36.8986 cm^3
• Polarizability: 14.012138 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%