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

• ChemBase ID: 54624
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: N1C(=O)C(Oc2c1nccc2)CCCl
• Canonical SMILES: ClCCC1Oc2cccnc2NC1=O
• InChI: InChI=1S/C9H9ClN2O2/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: QCXJHKLAPBGIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04125675
• PubChem SID: 162059387
• PubChem CID: 3644169

CALCULATED PROPERTIES

• Acid pKa: 11.027964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0589656
• LogD (pH = 7.4): 1.0675944
• Log P: 1.0678049
• Molar Refractivity: 52.9357 cm^3
• Polarizability: 19.854492 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 197 °C

Safety Information

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

Product Information

• Purity: >95%