2-(chloromethyl)-4-(morpholin-4-yl)quinazoline

• ChemBase ID: 59211
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1ccc2c(c1)c(nc(n2)CCl)N1CCOCC1
• Canonical SMILES: ClCc1nc(N2CCOCC2)c2c(n1)cccc2
• InChI: InChI=1S/C13H14ClN3O/c14-9-12-15-11-4-2-1-3-10(11)13(16-12)17-5-7-18-8-6-17/h1-4H,5-9H2
• InChIKey: GEXLFHXNNHVNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(morpholin-4-yl)quinazoline
• IUPAC Traditional name: 2-(chloromethyl)-4-(morpholin-4-yl)quinazoline
• Synonyms: 2-(Chloromethyl)-4-morpholin-4-ylquinazoline

Database IDs

• MDL Number: MFCD18064584
• PubChem SID: 162063974
• PubChem CID: 51342188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0483265
• LogD (pH = 7.4): 3.0559757
• Log P: 3.0560741
• Molar Refractivity: 71.9947 cm^3
• Polarizability: 28.16854 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false