Pamabrom - ≥98% , CAS No.606-04-2

CAS: 606-04-2 Cat. No.: P126084 Molecular Weight: 348.2 EC Number: 210-103-4

GRADE & PURITY ≥98%

Synonyms

HY-17391 | PAMABROM (MART.) | PAMABROM [VANDF] | Midol Bloat Relief | MFCD00867328 | T72689 | DiurexMax | 2-amino-2-methyl-1-propanol-8-bromotheophyllinate | 8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione compound with 2-amino-2-methylpropan-1-ol (1

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Pamabron is a common over-the-counter diuretic used for relief of menstrual-associated symptoms. The active diuretic ingredient in pamabrom is 8-bromotheophylline. Pamabrom is available in combination with acetaminophen (paracetamol) for various conditions such as back pain and menstrual relief. The acetaminophen helps reduce menstrual pains and the pamabrom reduces associated bloating

Specifications

Synonyms

HY-17391 | PAMABROM (MART.) | PAMABROM [VANDF] | Midol Bloat Relief | MFCD00867328 | T72689 | DiurexMax | 2-amino-2-methyl-1-propanol-8-bromotheophyllinate | 8-bromo-1, 3-dimethyl-3, 7-dihydro-1H-purine-2, 6-dione compound with 2-amino-2-methylpropan-1-ol (1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Pamabron is a common over-the-counter diuretic used for relief of menstrual-associated symptoms. The active diuretic ingredient in pamabrom is 8-bromotheophylline. Pamabrom is available in combination with acetaminophen (paracetamol) for

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br
• IUPAC Name: 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethyl-7H-purine-2,6-dione
• InChIKey: ATOTUUBRFJHZQG-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br
• Molecular Weight: 348.2
• Reaxy-Rn: 3789996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3789996&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones Aryl bromides Vinylogous amides Heteroaromatic compounds Imidazoles Ureas 1,2-aminoalcohols Lactams Azacyclic compounds Monoalkylamines Primary alcohols Organic oxides Organobromides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aryl bromide - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Urea - 1,2-aminoalcohol - Lactam - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Primary alcohol - Organic nitrogen compound - Primary amine - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Melt Point(°C): 295 °C(dec.)
• Molecular Weight: 348.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 347.059 Da
• Monoisotopic Mass: 347.059 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3