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6-Amino-1-benzyl-5-bromo-1H-pyrimidine-2,4-dione - 95%, high purity , CAS No.72816-87-6

COA

Grade & Purity:

≥95%

Cas Number: 72816-87-6
Molecular Weight: 296.1
MDL number: MFCD00205032
PubChem CID: 822149

In stock

Item Number

A485025

Grouped product items
SKU	Size	Availability	Price
A485025-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$167.90
A485025-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$334.90
A485025-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,000.90

Basic Description

Synonyms	Oprea1_630216 \| SCHEMBL6348563 \| 6-amino-1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione \| 6-AMINO-1-BENZYL-5-BROMOURACIL \| MFCD00205032 \| DTXSID00356357 \| 2,4(1H,3H)-Pyrimidinedione,6-amino-5-bromo-1-(phenylmethyl)- \| 6-Amino-1-benzyl-5-bromo-1H-
Specifications & Purity	≥95%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Application： 6-Amino-1-benzyl-5-bromouracil (cas# 72816-87-6) is a compound useful in organic synthesis.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Halopyrimidines
Alternative Parents	Pyrimidones Aminopyrimidines and derivatives Aryl bromides Benzene and substituted derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organooxygen compounds Organopnictogen compounds Primary amines
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aminopyrimidine - Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	6-amino-1-benzyl-5-bromopyrimidine-2,4-dione
INCHI	InChI=1S/C11H10BrN3O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,13H2,(H,14,16,17)
InChIKey	MKHMQYHCJPMREC-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)CN2C(=C(C(=O)NC2=O)Br)N
Isomeric SMILES	C1=CC=C(C=C1)CN2C(=C(C(=O)NC2=O)Br)N
Molecular Weight	296.1
Reaxy-Rn	663034
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=663034&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Aqueous Base (Slightly), DMF (Slightly), DMSO (Slightly), Methanol (Slightly）
Melt Point(°C)	>225°C (dec.)
Molecular Weight	296.120 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	294.996 Da
Monoisotopic Mass	294.996 Da
Topological Polar Surface Area	75.400 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	375.000
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	1

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