1-(2,2-dimethylpropanoyl)-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

• ChemBase ID: 54567
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)C)C=O
• Canonical SMILES: O=Cc1nc2OCCN(c2cc1C)C(=O)C(C)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-9-7-11-12(15-10(9)8-17)19-6-5-16(11)13(18)14(2,3)4/h7-8H,5-6H2,1-4H3
• InChIKey: NPVUZAZPRHGWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropanoyl)-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde
• IUPAC Traditional name: 1-(2,2-dimethylpropanoyl)-7-methyl-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde
• Synonyms: 7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde; 7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b]-[1,4]oxazine-6-carbaldehyde; 7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

Database IDs

• MDL Number: MFCD18374158
• PubChem SID: 162059330
• PubChem CID: 50987639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8225973
• LogD (pH = 7.4): 2.8226142
• Log P: 2.8226144
• Molar Refractivity: 71.6301 cm^3
• Polarizability: 27.161343 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H18N2O3

DETAILS

Sigma Aldrich - ADE001292

Other Notes
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