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

• ChemBase ID: 236167
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: N1C(=O)C(Oc2c1cc(c(c2)C)Br)C
• Canonical SMILES: CC1Oc2cc(C)c(cc2NC1=O)Br
• InChI: InChI=1S/C10H10BrNO2/c1-5-3-9-8(4-7(5)11)12-10(13)6(2)14-9/h3-4,6H,1-2H3,(H,12,13)
• InChIKey: AHCXBRLGNAUEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196530
• PubChem SID: 164292077
• PubChem CID: 71755652

CALCULATED PROPERTIES

• Acid pKa: 11.583806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.605552
• LogD (pH = 7.4): 2.6055253
• Log P: 2.6055522
• Molar Refractivity: 57.983 cm^3
• Polarizability: 21.64588 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%