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

• ChemBase ID: 279437
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(NCCO1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)OCCN2
• InChI: InChI=1S/C9H11NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10H,4-5H2,1H3
• InChIKey: HHFJHCXBGHXHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-methyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-methyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD17014030
• PubChem SID: 164335347
• PubChem CID: 12510545

CALCULATED PROPERTIES

• Acid pKa: 19.948246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5240635
• LogD (pH = 7.4): 1.6287363
• Log P: 1.6302491
• Molar Refractivity: 45.7872 cm^3
• Polarizability: 16.862179 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%