1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 141581
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: Cn1cc(cc1C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: GEGNYFQOFWUIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-nitropyrrole-2-carboxylic acid
• Synonyms: 1-Methyl-4-nitropyrrole-2-carboxylic acid; 1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid; 1-甲基-4-硝基吡咯-2-羧酸

Database IDs

• CAS Number: 13138-78-8
• MDL Number: MFCD02180913
• Beilstein Number: 168975
• PubChem SID: 162235815
• PubChem CID: 2736915

CALCULATED PROPERTIES

• Acid pKa: 3.322573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3670384
• LogD (pH = 7.4): -2.626847
• Log P: 0.7943742
• Molar Refractivity: 39.1677 cm^3
• Polarizability: 14.230718 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.005

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5%; 95%; 97.5-102.5% (titration); 98%
• Empirical Formula (Hill Notation): C6H6N2O4

DETAILS

Sigma Aldrich - 689300

Packaging
500 mg in poly bottle