5-chloroquinazolin-2-amine

• ChemBase ID: 41657
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c12c(nc(nc1)N)cccc2Cl
• Canonical SMILES: Nc1ncc2c(n1)cccc2Cl
• InChI: InChI=1S/C8H6ClN3/c9-6-2-1-3-7-5(6)4-11-8(10)12-7/h1-4H,(H2,10,11,12)
• InChIKey: NUJGYORYWLHYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinazolin-2-amine
• IUPAC Traditional name: 5-chloroquinazolin-2-amine
• Synonyms: 5-Chloro-2-quinazolinamine; 5-Chloroquinazolin-2-aMine

Database IDs

• CAS Number: 190273-70-2
• MDL Number: MFCD00974335
• PubChem SID: 162046420
• PubChem CID: 1479552

CALCULATED PROPERTIES

• Acid pKa: 16.38427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8756887
• LogD (pH = 7.4): 1.8789258
• Log P: 1.8789673
• Molar Refractivity: 48.2517 cm^3
• Polarizability: 19.058964 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 252 °C; 249-252°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%