4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde

• ChemBase ID: 80629
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1(c2ccc(cc2OCC1)C=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C10H11NO2/c1-11-4-5-13-10-6-8(7-12)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3
• InChIKey: WJHBKMPLXRGBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde
• Synonyms: 3,4-Dihydro-7-formyl-4-methyl-2H-1,4-benzoxazine; 3,4-Dihydro-4-methyl-2H-1,4-benzoxazine-7-carboxaldehyde; 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde

Database IDs

• CAS Number: 141103-93-7
• MDL Number: MFCD02681912
• PubChem SID: 162067749
• PubChem CID: 2776404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4645929
• LogD (pH = 7.4): 1.4645958
• Log P: 1.4645958
• Molar Refractivity: 51.5648 cm^3
• Polarizability: 18.8352 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 97%