2-chloro-6-methoxyquinazolin-4-amine

• ChemBase ID: 802356
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1(ccc2nc(nc(c2c1)N)Cl)OC
• Canonical SMILES: COc1ccc2c(c1)c(N)nc(n2)Cl
• InChI: InChI=1S/C9H8ClN3O/c1-14-5-2-3-7-6(4-5)8(11)13-9(10)12-7/h2-4H,1H3,(H2,11,12,13)
• InChIKey: VUCVIJNMHJDGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxyquinazolin-4-amine
• IUPAC Traditional name: 2-chloro-6-methoxyquinazolin-4-amine
• Synonyms: 2-CHLORO-6-METHOXYQUINAZOLIN-4-AMINE

Database IDs

• CAS Number: 63590-63-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9411509
• LogD (pH = 7.4): 1.9414692
• Log P: 1.9414732
• Molar Refractivity: 55.7762 cm^3
• Polarizability: 21.692745 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%