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

• ChemBase ID: 11569
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(c([nH]c(c1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc([nH]c1C)C
• InChI: InChI=1S/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,8H,1-2H3,(H,9,10)
• InChIKey: VDVWTJFVFQVCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 2,5-Dimethyl-1H-pyrrole-3-carboxylic acid; 2,5-Dimethylpyrrole-3-carboxylic acid; 2,5-二甲基吡咯-3-羧酸

Database IDs

• CAS Number: 57338-76-8
• MDL Number: MFCD00203874
• PubChem SID: 160974876
• PubChem CID: 292957

CALCULATED PROPERTIES

• Acid pKa: 3.3942719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.98321503
• LogD (pH = 7.4): -2.2945209
• Log P: 1.1098355
• Molar Refractivity: 38.3724 cm^3
• Polarizability: 13.922937 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C; 199-201°C dec.
• Hydrophobicity(logP): 1.445

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%