4-chloro-6H,7H,8H-pyrimido[5,4-b][1,4]oxazine

• ChemBase ID: 243107
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c12c(ncnc1Cl)NCCO2
• Canonical SMILES: Clc1ncnc2c1OCCN2
• InChI: InChI=1S/C6H6ClN3O/c7-5-4-6(10-3-9-5)8-1-2-11-4/h3H,1-2H2,(H,8,9,10)
• InChIKey: VSRCZDKHYQKDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6H,7H,8H-pyrimido[5,4-b][1,4]oxazine
• IUPAC Traditional name: 4-chloro-6H,7H,8H-pyrimido[5,4-b][1,4]oxazine
• Synonyms: 4-chloro-6H,7H,8H-pyrimido[5,4-b][1,4]oxazine

Database IDs

• MDL Number: MFCD20688584
• PubChem SID: 164299017
• PubChem CID: 71757168

CALCULATED PROPERTIES

• Acid pKa: 16.213434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6107912
• LogD (pH = 7.4): 0.6119816
• Log P: 0.61199677
• Molar Refractivity: 43.5899 cm^3
• Polarizability: 15.3775425 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%