3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 80672
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [nH]1c(c(cc1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
• InChIKey: XQGVQRPSTODODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 2-Carboxy-3,5-dimethyl-1H-pyrrole; 3,5-Dimethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 4513-93-3
• MDL Number: MFCD02681967
• PubChem SID: 162067792
• PubChem CID: 2776468

CALCULATED PROPERTIES

• Acid pKa: 3.4937642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6539724
• LogD (pH = 7.4): -2.0335417
• Log P: 1.3436967
• Molar Refractivity: 38.1414 cm^3
• Polarizability: 13.923083 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 133-140°C
• Hydrophobicity(logP): 1.445

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%