4-chloroquinazolin-2-amine

• ChemBase ID: 802358
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c1ccc2nc(nc(c2c1)Cl)N
• Canonical SMILES: Nc1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C8H6ClN3/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H2,10,11,12)
• InChIKey: FFAZODWQFAWXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinazolin-2-amine
• IUPAC Traditional name: 4-chloroquinazolin-2-amine
• Synonyms: 4-CHLOROQUINAZOLIN-2-AMINE

Database IDs

• CAS Number: 124309-74-6

CALCULATED PROPERTIES

• Acid pKa: 16.445105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0980256
• LogD (pH = 7.4): 2.0991304
• Log P: 2.0991445
• Molar Refractivity: 49.313 cm^3
• Polarizability: 19.121557 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%