2-methyl-1-(2-methyl-1H-imidazole-1-carbonyl)-1H-imidazole

• ChemBase ID: 145211
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: Cc1nccn1C(=O)n1ccnc1C
• Canonical SMILES: O=C(n1ccnc1C)n1ccnc1C
• InChI: InChI=1S/C9H10N4O/c1-7-10-3-5-12(7)9(14)13-6-4-11-8(13)2/h3-6H,1-2H3
• InChIKey: XMFCLBUQBWFZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-methyl-1H-imidazole-1-carbonyl)-1H-imidazole
• IUPAC Traditional name: 2-methyl-1-(2-methylimidazole-1-carbonyl)imidazole
• Synonyms: 2,2′-Dimethyl-1,1′-carbonyldiimidazole; 1,1′-Carbonylbis(2-methylimidazole); 2,2′-二甲基-1,1′-羰基二咪唑; 1,1′-羰基二(2-甲基咪唑)

Database IDs

• CAS Number: 13551-83-2
• MDL Number: MFCD00013344
• PubChem SID: 24859210; 162239421
• PubChem CID: 719806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7140578
• LogD (pH = 7.4): -0.70803505
• Log P: -0.7079579
• Molar Refractivity: 49.6584 cm^3
• Polarizability: 18.978085 Å^3
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10N4O

DETAILS

Sigma Aldrich - 323071

Packaging
5, 25 g in glass bottle