5-iodoquinazoline-2,4-diamine

• ChemBase ID: 53755
• Molecular Formular: C8H7IN4
• Molecular Mass: 286.07245
• Monoisotopic Mass: 285.97154424
• SMILES: n1c(c2c(nc1N)cccc2I)N
• Canonical SMILES: Nc1nc2cccc(c2c(n1)N)I
• InChI: InChI=1S/C8H7IN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
• InChIKey: SUZLYYOTNUWNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodoquinazoline-2,4-diamine
• IUPAC Traditional name: 2,4-diaminoquinazoline,5-iodo
• Synonyms: 5-Iodoquinazoline-2,4-diamine; 2,4-Diamino-5-iodoquinazoline

Database IDs

• CAS Number: 119584-76-8
• MDL Number: MFCD01411818
• PubChem SID: 162058518
• PubChem CID: 198710

CALCULATED PROPERTIES

• Acid pKa: 16.653906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1156571
• LogD (pH = 7.4): 1.9340566
• Log P: 1.9693986
• Molar Refractivity: 61.8233 cm^3
• Polarizability: 23.42456 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%