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

• ChemBase ID: 54619
• Molecular Formular: C9H9BrN2O2
• Molecular Mass: 257.08396
• Monoisotopic Mass: 255.98473954
• SMILES: N1C(=O)C(Oc2c1nccc2)CCBr
• Canonical SMILES: BrCCC1Oc2cccnc2NC1=O
• InChI: InChI=1S/C9H9BrN2O2/c10-4-3-7-9(13)12-8-6(14-7)2-1-5-11-8/h1-2,5,7H,3-4H2,(H,11,12,13)
• InChIKey: LZHROACODUTYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18651760
• PubChem SID: 162059382
• PubChem CID: 53396374

CALCULATED PROPERTIES

• Acid pKa: 11.02813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2444597
• LogD (pH = 7.4): 1.2530897
• Log P: 1.2533002
• Molar Refractivity: 55.9192 cm^3
• Polarizability: 20.823956 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%