2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 240675
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O1c2c(NCC1(C)C)cccc2
• Canonical SMILES: CC1(C)CNc2c(O1)cccc2
• InChI: InChI=1S/C10H13NO/c1-10(2)7-11-8-5-3-4-6-9(8)12-10/h3-6,11H,7H2,1-2H3
• InChIKey: WILBVUMFTFLAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
• Synonyms: 2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazine; 2,2-Dimethyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 866089-28-3
• MDL Number: MFCD11603419
• PubChem SID: 164296585
• PubChem CID: 23587101

CALCULATED PROPERTIES

• Acid pKa: 18.73599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7733712
• LogD (pH = 7.4): 1.8134438
• Log P: 1.8139794
• Molar Refractivity: 49.803 cm^3
• Polarizability: 18.784723 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%