6-bromo-2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 235947
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: c12c(NCC(O1)C)cc(c(c2)C)Br
• Canonical SMILES: CC1CNc2c(O1)cc(c(c2)Br)C
• InChI: InChI=1S/C10H12BrNO/c1-6-3-10-9(4-8(6)11)12-5-7(2)13-10/h3-4,7,12H,5H2,1-2H3
• InChIKey: STUKZTVEFCFQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-bromo-2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-bromo-2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD22196483
• PubChem SID: 164291857
• PubChem CID: 71755610

CALCULATED PROPERTIES

• Acid pKa: 19.0349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.76661
• LogD (pH = 7.4): 2.8149245
• Log P: 2.8155768
• Molar Refractivity: 57.8288 cm^3
• Polarizability: 21.497007 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%