N-benzyl-N-(quinolin-2-ylmethyl)formamide

• ChemBase ID: 141162
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c1ccc(cc1)CN(Cc1ccc2ccccc2n1)C=O
• Canonical SMILES: O=CN(Cc1ccc2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O/c21-14-20(12-15-6-2-1-3-7-15)13-17-11-10-16-8-4-5-9-18(16)19-17/h1-11,14H,12-13H2
• InChIKey: UCIKFROUISXGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(quinolin-2-ylmethyl)formamide
• IUPAC Traditional name: N-benzyl-N-(quinolin-2-ylmethyl)formamide
• Synonyms: N-Benzyl-N-(2-quinolinylmethyl)formamide; N-苄基-N-(2-喹啉基甲基)甲酰胺

Database IDs

• CAS Number: 849798-00-1
• MDL Number: MFCD09750453
• PubChem SID: 24885672; 162235397
• PubChem CID: 12164795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0518668
• LogD (pH = 7.4): 3.05638
• Log P: 3.056438
• Molar Refractivity: 82.3931 cm^3
• Polarizability: 33.338955 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H16N2O

DETAILS

Sigma Aldrich - 682004

Packaging
1 g in glass bottle