2-(2-methylpropoxy)-4H-3,1-benzoxazin-4-one hydrochloride

• ChemBase ID: 184864
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: o1c(=O)c2c(nc1OCC(C)C)cccc2.Cl
• Canonical SMILES: CC(COc1nc2ccccc2c(=O)o1)C.Cl
• InChI: InChI=1S/C12H13NO3.ClH/c1-8(2)7-15-12-13-10-6-4-3-5-9(10)11(14)16-12;/h3-6,8H,7H2,1-2H3;1H
• InChIKey: GLPPMXSRKARNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)-4H-3,1-benzoxazin-4-one hydrochloride
• IUPAC Traditional name: 2-(2-methylpropoxy)-3,1-benzoxazin-4-one hydrochloride

Database IDs

• PubChem SID: 164240774
• PubChem CID: 52993402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3331287
• LogD (pH = 7.4): 3.3331287
• Log P: 3.3331287
• Molar Refractivity: 61.0768 cm^3
• Polarizability: 22.7928 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds