ML303

CAT: 0127-BUP04245-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04245-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1638211-04-7

Purity

=98%

Smiles

COc1cc(ccc1O)-c1ccnc2n(nc(C)c12)-c1ccc(cc1)C(F)(F)F

Chemical Information

ML303

CAS Number	1638211-04-7
PubChem CID	136141525
IUPAC Name	2-methoxy-4-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]phenol
Molecular Formula	C21H16F3N3O2
Molecular Weight	399.4
XLogP	5
Topological Polar Surface Area	60.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	556

SMILES

CC1=NN(C2=NC=CC(=C12)C3=CC(=C(C=C3)O)OC)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H16F3N3O2/c1-12-19-16(13-3-8-17(28)18(11-13)29-2)9-10-25-20(19)27(26-12)15-6-4-14(5-7-15)21(22,23)24/h3-11,28H,1-2H3

InChIKey

YBRHGNCGFMRGSV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1638211-04-7

CID: 136141525

Formula: C21H16F3N3O2

MW: 399.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	399.4
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	399.11946125
Monoisotopic Mass	399.11946125
Topological Polar Surface Area	60.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	556
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

Catalog	Name
BUP16255-01	ML353