(2,4-diaminopteridin-6-yl)methanol hydrobromide

• ChemBase ID: 75080
• Molecular Formular: C7H9BrN6O
• Molecular Mass: 273.08996
• Monoisotopic Mass: 272.00212094
• SMILES: n1c(nc2ncc(nc2c1N)CO)N.Br
• Canonical SMILES: OCc1cnc2c(n1)c(N)nc(n2)N.Br
• InChI: InChI=1S/C7H8N6O.BrH/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h1,14H,2H2,(H4,8,9,10,12,13);1H
• InChIKey: GLCVATFASXGJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diaminopteridin-6-yl)methanol hydrobromide
• IUPAC Traditional name: (2,4-diaminopteridin-6-yl)methanol hydrobromide
• Synonyms: 6-Hydroxymethyl-2,4-diaminopteridine hydrobromide; 2,4-Diamino-6-pteridinemethanol Hydrobromide; 2,4-Pteridinediamine-6-methanol Hydrobromide

Database IDs

• CAS Number: 57963-59-4
• MDL Number: MFCD01631216
• PubChem SID: 162039998
• PubChem CID: 2773879

CALCULATED PROPERTIES

• Acid pKa: 13.829903
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.370043
• LogD (pH = 7.4): -1.3699155
• Log P: -1.3699137
• Molar Refractivity: 51.6415 cm^3
• Polarizability: 18.395554 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Orange-Yellow Solid