6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 283235
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1c2c(OC(C1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NCC(O2)C
• InChI: InChI=1S/C10H13NO2/c1-7-6-11-9-5-8(12-2)3-4-10(9)13-7/h3-5,7,11H,6H2,1-2H3
• InChIKey: PNYPRNZOFMKVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD14539606
• PubChem SID: 180668766
• PubChem CID: 54595686

CALCULATED PROPERTIES

• Acid pKa: 18.020168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3631073
• LogD (pH = 7.4): 1.3755703
• Log P: 1.3757315
• Molar Refractivity: 51.628 cm^3
• Polarizability: 19.457165 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%