N,N-diethyl-1H-indole-1-carboxamide

• ChemBase ID: 140401
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: CCN(CC)C(=O)n1ccc2c1cccc2
• Canonical SMILES: CCN(C(=O)n1ccc2c1cccc2)CC
• InChI: InChI=1S/C13H16N2O/c1-3-14(4-2)13(16)15-10-9-11-7-5-6-8-12(11)15/h5-10H,3-4H2,1-2H3
• InChIKey: DNEILLNCDATSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1H-indole-1-carboxamide
• IUPAC Traditional name: N,N-diethylindole-1-carboxamide
• Synonyms: Indole-1-carboxylic acid diethylamide; N,N-Diethyl-1H-indole-1-carboxamide; 吲哚-1-羧酸二乙胺; N，N-二乙基-H-吲哚-1-甲酰胺

Database IDs

• CAS Number: 119668-50-7
• MDL Number: MFCD08276851
• PubChem SID: 24884658; 162234645
• PubChem CID: 11160248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.219239
• LogD (pH = 7.4): 2.2192395
• Log P: 2.2192395
• Molar Refractivity: 64.3821 cm^3
• Polarizability: 25.965073 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-147 °C/0.8 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.089 g/mL at 25 °C
• Refractive Index: n20/D 1.575

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H16N2O

DETAILS

Sigma Aldrich - 663786

Packaging
5, 25 g in glass bottle
Application

• reactant in preparation of substituted indoles via ortho-metalation and Suzuki-Miyaura cross coupling1