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

• ChemBase ID: 54622
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: N1C(=O)C(Oc2c1nccc2)CCCBr
• Canonical SMILES: BrCCCC1Oc2cccnc2NC1=O
• InChI: InChI=1S/C10H11BrN2O2/c11-5-1-3-8-10(14)13-9-7(15-8)4-2-6-12-9/h2,4,6,8H,1,3,5H2,(H,12,13,14)
• InChIKey: OHASRLNUBYAMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18651758
• PubChem SID: 162059385
• PubChem CID: 53396372

CALCULATED PROPERTIES

• Acid pKa: 11.028502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.76182
• LogD (pH = 7.4): 1.7704524
• Log P: 1.7706629
• Molar Refractivity: 60.5638 cm^3
• Polarizability: 22.626125 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%