6-chloroquinazolin-2-amine

• ChemBase ID: 810637
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c1(ccc2nc(ncc2c1)N)Cl
• Canonical SMILES: Clc1ccc2c(c1)cnc(n2)N
• InChI: InChI=1S/C8H6ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-4H,(H2,10,11,12)
• InChIKey: RHALXGOIIIEADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinazolin-2-amine
• IUPAC Traditional name: 6-chloroquinazolin-2-amine
• Synonyms: 6-CHLOROQUINAZOLIN-2-AMINE

Database IDs

• CAS Number: 183428-91-3

CALCULATED PROPERTIES

• Molar Refractivity: 48.2517 cm^3
• Polarizability: 19.045313 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.674583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8769698
• LogD (pH = 7.4): 1.8789421
• Log P: 1.8789673

PROPERTIES

Product Information

• Purity: 98%