4-chloro-6,7-dimethoxyquinazolin-2-amine

• ChemBase ID: 294817
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: COc1c(OC)cc2c(Cl)nc(N)nc2c1
• Canonical SMILES: COc1cc2nc(N)nc(c2cc1OC)Cl
• InChI: InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H2,12,13,14)
• InChIKey: CIRYMDFNFDJALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7-dimethoxyquinazolin-2-amine
• IUPAC Traditional name: 4-chloro-6,7-dimethoxyquinazolin-2-amine
• Synonyms: 4-Chloro-6,7-dimethoxyquinazolin-2-amine

Database IDs

• CAS Number: 221698-39-1
• MDL Number: MFCDN/A8458444
• PubChem SID: 180680348
• PubChem CID: 10728712

CALCULATED PROPERTIES

• Acid pKa: 17.048786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7795062
• LogD (pH = 7.4): 1.7837476
• Log P: 1.7838019
• Molar Refractivity: 62.2394 cm^3
• Polarizability: 24.173409 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%