4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde

• ChemBase ID: 76049
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O1c2c(ncc(c2)C=O)N(CC1)C
• Canonical SMILES: O=Cc1cnc2c(c1)OCCN2C
• InChI: InChI=1S/C9H10N2O2/c1-11-2-3-13-8-4-7(6-12)5-10-9(8)11/h4-6H,2-3H2,1H3
• InChIKey: CVHLHSUUCRUZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
• IUPAC Traditional name: 4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
• Synonyms: 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde; 3,4-Dihydro-7-formyl-4-methyl-2H-pyrido[3,2-b][1,4]oxazine; 3,4-Dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxaldehyde 95%

Database IDs

• CAS Number: 921938-80-9
• MDL Number: MFCD09817506
• PubChem SID: 162040967
• PubChem CID: 24229647

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75813025
• LogD (pH = 7.4): 0.8402191
• Log P: 0.8413809
• Molar Refractivity: 49.7214 cm^3
• Polarizability: 17.964565 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%