6-methyl-N-phenyl-3,4-dihydro-2H-pyran-4-carboxamide

• ChemBase ID: 158394
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: CC1=CC(CCO1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C1CCOC(=C1)C)Nc1ccccc1
• InChI: InChI=1S/C13H15NO2/c1-10-9-11(7-8-16-10)13(15)14-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,14,15)
• InChIKey: RVUAOAREEJAWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-phenyl-3,4-dihydro-2H-pyran-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-phenyl-5,6-dihydro-4H-pyran-4-carboxamide
• Synonyms: Pyracarbolid; 吡喃灵

Database IDs

• CAS Number: 24691-76-7
• EC Number: 246-419-4
• MDL Number: MFCD00055527
• Beilstein Number: 1427914
• PubChem SID: 24869183; 162252530
• PubChem CID: 4347179

CALCULATED PROPERTIES

• Acid pKa: 13.842098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7162803
• LogD (pH = 7.4): 1.7162802
• Log P: 1.7162803
• Molar Refractivity: 65.5839 cm^3
• Polarizability: 24.13595 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UP7985000
• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H15NO2

DETAILS

Sigma Aldrich - 45646

Legal Information
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