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

• ChemBase ID: 90563
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: O1c2c(ncc(c2)C#N)N(CC1)C
• Canonical SMILES: N#Cc1cnc2c(c1)OCCN2C
• InChI: InChI=1S/C9H9N3O/c1-12-2-3-13-8-4-7(5-10)6-11-9(8)12/h4,6H,2-3H2,1H3
• InChIKey: VLSVLSBIHZDQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile
• IUPAC Traditional name: 4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile
• Synonyms: 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile; 4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile 97%

Database IDs

• CAS Number: 912569-63-2
• MDL Number: MFCD09065019
• PubChem SID: 162077360
• PubChem CID: 24229651

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98474103
• LogD (pH = 7.4): 0.9849718
• Log P: 0.98497474
• Molar Refractivity: 48.859 cm^3
• Polarizability: 17.88975 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%