Compound PDK0045

CAT: 0931-PDK0045-02Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0931-PDK0045-02Size:200 mg

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CAS Number

120511-72-0

Purity

0.98

Bioactivity

Compound PDK0045, with CAS No. 120511-72-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound PDK0045 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.

Smiles

Cc1cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N

Molecular Formula

C15H18N2

Molecular Weight

226.323

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Anastrozole 5-methyl analog

CAS Number	120511-72-0
PubChem CID	16005484
IUPAC Name	2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
Molecular Formula	C15H18N2
Molecular Weight	226.32
XLogP	3.5
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	338

SMILES

CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N

InChI

InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3

InChIKey

SJECEXNMZXMXNE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 120511-72-0

CID: 16005484

Formula: C15H18N2

MW: 226.32

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	226.32
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	226.146998583
Monoisotopic Mass	226.146998583
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	338
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
PDK0085-01	Compound PDK0085
PDK0046-01	Compound PDK0046
PDK0040-01	Compound PDK0040
PDK0405-01	Compound PDK0405
PDK0065-01	Compound PDK0065
PDK0345-01	Compound PDK0345
PDK0042-01	Compound PDK0042
PDK0055-01	Compound PDK0055
PDK0005-01	Compound PDK0005
PDK0335-01	Compound PDK0335

Alternative Products

Catalog	Name
ALX-550-516-M025	Compound A
C8444-50	Compound C108
C5824-10	GPR120 Compound A
A8197-5.1	Compound 56
B7337-5	Compound 401
XXC35825-01	Compound 3a
HY-14176-01	Compound E
HY-U00358	Compound 2
1898-200	Compound 34
2573-5	Compound 112254

Compound PDK0045

Chemical Information

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