DMT1 blocker 2

CAT: 0127-BUP02438-02Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP02438-02Size:5 mg

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

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CAS Number

1062648-63-8

Purity

=98%

Smiles

Oc1c-2c(CCc3ccccc-23)nn1-c1ccccn1

Chemical Information

DMT1 blocker 2

CAS Number	1062648-63-8
PubChem CID	25016113
IUPAC Name	2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one
Molecular Formula	C16H13N3O
Molecular Weight	263.29
XLogP	2.7
Topological Polar Surface Area	45.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	445

SMILES

C1CC2=C(C3=CC=CC=C31)C(=O)N(N2)C4=CC=CC=N4

InChI

InChI=1S/C16H13N3O/c20-16-15-12-6-2-1-5-11(12)8-9-13(15)18-19(16)14-7-3-4-10-17-14/h1-7,10,18H,8-9H2

InChIKey

BKZBNMNLRQXSHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1062648-63-8

CID: 25016113

Formula: C16H13N3O

MW: 263.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.29
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	263.105862047
Monoisotopic Mass	263.105862047
Topological Polar Surface Area	45.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	445
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

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