2-chloro-5-iodoquinazolin-4-amine

• ChemBase ID: 289706
• Molecular Formular: C8H5ClIN3
• Molecular Mass: 305.50287
• Monoisotopic Mass: 304.92167286
• SMILES: Nc1c2c(I)cccc2nc(Cl)n1
• Canonical SMILES: Clc1nc2cccc(c2c(n1)N)I
• InChI: InChI=1S/C8H5ClIN3/c9-8-12-5-3-1-2-4(10)6(5)7(11)13-8/h1-3H,(H2,11,12,13)
• InChIKey: QCYVUPMEGWRUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodoquinazolin-4-amine
• IUPAC Traditional name: 2-chloro-5-iodoquinazolin-4-amine
• Synonyms: 2-Chloro-5-iodoquinazolin-4-amine

Database IDs

• CAS Number: 1107694-85-8
• PubChem SID: 180675237
• PubChem CID: 34181593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0280282
• LogD (pH = 7.4): 3.028088
• Log P: 3.028089
• Molar Refractivity: 62.6755 cm^3
• Polarizability: 24.345205 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%