6-(bromomethyl)pteridine-2,4-diamine hydrobromide

• ChemBase ID: 162980
• Molecular Formular: C7H8Br2N6
• Molecular Mass: 335.98662
• Monoisotopic Mass: 333.91771829
• SMILES: c1(nc(nc2c1nc(cn2)CBr)N)N.Br
• Canonical SMILES: BrCc1cnc2c(n1)c(N)nc(n2)N.Br
• InChI: InChI=1S/C7H7BrN6.BrH/c8-1-3-2-11-6-4(12-3)5(9)13-7(10)14-6;/h2H,1H2,(H4,9,10,11,13,14);1H
• InChIKey: KMQIBGKVZDBGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)pteridine-2,4-diamine hydrobromide
• IUPAC Traditional name: 6-(bromomethyl)pteridine-2,4-diamine hydrobromide
• Synonyms: 2,4-Diamino-6-(bromomethyl)pteridine Hydrobromide; 6-(Bromomethyl)-2,4-diaminopteridine Hydrobromide; 6-(Bromomethyl)-2,4-pteridinediamine Hydrobromide (Technical Grade)

Database IDs

• CAS Number: 52853-40-4
• PubChem SID: 162257115
• PubChem CID: 12503242

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.8656225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17008406
• LogD (pH = 7.4): 0.17017232
• Log P: 0.17017345
• Molar Refractivity: 57.676 cm^3
• Polarizability: 20.581034 Å^3
• Polar Surface Area: 103.6 Å^2

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: >195°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer