2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 286209
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1c2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CNc2c(O1)ccc(c2)C
• InChI: InChI=1S/C10H13NO/c1-7-3-4-10-9(5-7)11-6-8(2)12-10/h3-5,8,11H,6H2,1-2H3
• InChIKey: DDPNTMHBTQBGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11603425
• PubChem SID: 180671740
• PubChem CID: 52983692

CALCULATED PROPERTIES

• Acid pKa: 19.092566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9982791
• LogD (pH = 7.4): 2.0461779
• Log P: 2.0468242
• Molar Refractivity: 50.206 cm^3
• Polarizability: 18.705933 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%