1,3-dimethyl-1H-imidazol-3-ium-2-carboxylate

• ChemBase ID: 140908
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: Cn1cc[n+](c1C(=O)[O-])C
• Canonical SMILES: [O-]C(=O)c1n(C)cc[n+]1C
• InChI: InChI=1S/C6H8N2O2/c1-7-3-4-8(2)5(7)6(9)10/h3-4H,1-2H3
• InChIKey: HESZXGSSISDCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-imidazol-3-ium-2-carboxylate
• IUPAC Traditional name: 1,3-dimethylimidazol-1-ium-2-carboxylate
• Synonyms: 1,3-Bis(methyl)imidazolium-2-carboxylate; 1,3-Dimethylimidazolium-2-carboxylate; 1,3-双(甲基)咪唑鎓-2-羧酸盐; 1,3-二甲基咪唑鎓-2-羧酸盐

Database IDs

• CAS Number: 536755-29-0
• MDL Number: MFCD07636581
• PubChem SID: 162235146
• PubChem CID: 11513760

CALCULATED PROPERTIES

• Acid pKa: 1.8938192
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.148045
• LogD (pH = 7.4): -4.148119
• Log P: -3.9186523
• Molar Refractivity: 46.574 cm^3
• Polarizability: 13.231742 Å^3
• Polar Surface Area: 48.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-225 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

Sigma Aldrich - 668400

Packaging
1, 5 g in glass bottle