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1,3-Bis(1-adamantyl)urea , CAS No.29559-44-2

COA

Cas Number: 29559-44-2
Molecular Weight: 328.5
PubChem CID: 3010155

In stock

Item Number

B668787

Grouped product items
SKU	Size	Availability	Price	Qty
B668787-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B668787-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	1,3-Diadamantan-1-ylurea \| 1,3-bis(adamantan-1-yl)urea \| 1,3-bis(1-adamantyl)urea \| Oprea1_875725 \| 1,3-di(adamantan-1-yl)urea \| N,N'-di(adamantan-1-yl)urea \| BDBM129310 \| BDBM129311 \| AKOS001093018 \| EU-0000139 \| Urea, N,N'-ditricyclo[3.3.1.1]dec-1-yl- \|

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Organic carbonic acids and derivatives
    - Subclass Ureas

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives
Subclass	Ureas
Intermediate Tree Nodes	Not available
Direct Parent	Ureas
Alternative Parents	Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Urea - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
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

Associated Targets(Human)

EPHX2 Tchem Bifunctional epoxide hydrolase 2 (3 Activities)

Discover Target: EPHX2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EPHX1 Tchem Epoxide hydrolase 1 (2 Activities)

Discover Target: EPHX1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EPHX1 Tchem Epoxide hydrolase 1 (644 Activities)

Discover Target: EPHX1

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

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1,3-bis(1-adamantyl)urea
INCHI	InChI=1S/C21H32N2O/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
InChIKey	CHZFWQHXHXBIQH-UHFFFAOYSA-N
Smiles	C1C2CC3CC1CC(C2)(C3)NC(=O)NC45CC6CC(C4)CC(C6)C5
Isomeric SMILES	C1C2CC3CC1CC(C2)(C3)NC(=O)NC45CC6CC(C4)CC(C6)C5
PubChem CID	3010155
Molecular Weight	328.5

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	328.500 g/mol
XLogP3	4.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	328.251 Da
Monoisotopic Mass	328.251 Da
Topological Polar Surface Area	41.100 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	438.000
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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