2-(4-bromobutyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 54618
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: N1C(=O)C(Oc2c1nccc2)CCCCBr
• Canonical SMILES: BrCCCCC1Oc2cccnc2NC1=O
• InChI: InChI=1S/C11H13BrN2O2/c12-6-2-1-4-9-11(15)14-10-8(16-9)5-3-7-13-10/h3,5,7,9H,1-2,4,6H2,(H,13,14,15)
• InChIKey: RIAUGVNGKLJHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobutyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 2-(4-bromobutyl)-2H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 2-(4-bromobutyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one; 2-(4-Bromobut-1-yl)-3,4-dihydro-3-oxo-2H-pyrido[3,2-b][1,4]oxazine; 2-(4-Bromobut-1-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one 95+%; 2-(4-Bromobutyl)-2H,3H,4H-pyrido-[3,2-b][1,4]oxazin-3-one

Database IDs

• MDL Number: MFCD18651759
• PubChem SID: 162059381
• PubChem CID: 53396373

CALCULATED PROPERTIES

• Acid pKa: 11.028509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2063885
• LogD (pH = 7.4): 2.2150211
• Log P: 2.2152314
• Molar Refractivity: 65.1648 cm^3
• Polarizability: 24.433323 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%