2-amino-2-methylpropan-1-ol; 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 176212
• Molecular Formular: C11H18BrN5O3
• Molecular Mass: 348.19632
• Monoisotopic Mass: 347.05930146
• SMILES: c1(=O)n(c(=O)n(c2c1[nH]c(n2)Br)C)C.NC(CO)(C)C
• Canonical SMILES: Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C.OCC(N)(C)C
• InChI: InChI=1S/C7H7BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3,(H,9,10);6H,3,5H2,1-2H3
• InChIKey: ATOTUUBRFJHZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpropan-1-ol; 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 2-amino-2-methyl-1-propanol; pamabrom
• Synonyms: 8-Bromo-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione 2-Amino-2-methyl-1-propanol; 2-Amino-2-methyl-1-propanol 8-bromotheophyllinate; Predema; Premsyn PMS; Sunril; Diurex; Pamabrom

Database IDs

• CAS Number: 606-04-2
• PubChem SID: 164232122
• PubChem CID: 11806

CALCULATED PROPERTIES

• Acid pKa: 5.575024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07222182
• LogD (pH = 7.4): -0.5734113
• Log P: 0.29474545
• Molar Refractivity: 52.5593 cm^3
• Polarizability: 19.29266 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P166000

A diuretic used to reduce menstrual pains.

REFERENCES

• Varga, J., et al.: Mol. Immunol., 28, 641 (1991)
• Marrero-Ponce, Y., et al.: Bioorg. Med. Chem., 13, 2881 (1991)
• Ibrahim, H., et al.: Drug Discov. Ther., 3, 168 (1991)