3-(1H-imidazole-1-carbonyl)-1H-indole

• ChemBase ID: 140846
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1ccc2c(c1)c(c[nH]2)C(=O)n1ccnc1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)n1cncc1
• InChI: InChI=1S/C12H9N3O/c16-12(15-6-5-13-8-15)10-7-14-11-4-2-1-3-9(10)11/h1-8,14H
• InChIKey: SCCOEDPYQZHULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazole-1-carbonyl)-1H-indole
• IUPAC Traditional name: 3-(imidazole-1-carbonyl)-1H-indole
• Synonyms: Imidazol-1-yl-(1H-indol-3-yl)methanone; 1-(1H-Indol-3-ylcarbonyl)-1H-imidazole; 咪唑-1-基-(1H-吲哚-3-基)甲酮; 1-(1H-吲哚-3-羰基)-1H-咪唑

Database IDs

• CAS Number: 99445-26-8
• MDL Number: MFCD09265159
• PubChem SID: 162235084; 24885669
• PubChem CID: 10680000

CALCULATED PROPERTIES

• Acid pKa: 12.561897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1268219
• LogD (pH = 7.4): 1.1275096
• Log P: 1.1275213
• Molar Refractivity: 60.0401 cm^3
• Polarizability: 23.82271 Å^3
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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): C12H9N3O

DETAILS

Sigma Aldrich - 681962

Packaging
1 g in glass bottle