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AV1451 precursor

CAT: 0013-GTR19259411-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259411-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AV1451 precursor
CAS Number
1533432-50-6
Purity
>98%
Smiles
O (C (N1C2C=CN=CC=2C2C=CC (C3C=NC (=CC=3) [N+] (=O) [O-]) =CC1=2) =O) C (C) (C) C
Molecular Formula
C21H18N4O4
Molecular Weight
390.4
Notes
For research use only.

Chemical Information

tert-Butyl 7-(6-nitropyridin-3-yl)-5H-pyrido[4,3-b]indole-5-carboxylate
CAS Number1533432-50-6
PubChem CID117720669
IUPAC Nametert-butyl 7-(6-nitro-3-pyridinyl)pyrido[4,3-b]indole-5-carboxylate
Molecular FormulaC21H18N4O4
Molecular Weight390.4
XLogP4.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity631
SMILES
CC(C)(C)OC(=O)N1C2=C(C=NC=C2)C3=C1C=C(C=C3)C4=CN=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H18N4O4/c1-21(2,3)29-20(26)24-17-8-9-22-12-16(17)15-6-4-13(10-18(15)24)14-5-7-19(23-11-14)25(27)28/h4-12H,1-3H3
InChIKey
ISMSBSWTELQKON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl 7-(6-nitropyridin-3-yl)-5H-pyrido[4,3-b]indole-5-carboxylate
CAS: 1533432-50-6
CID: 117720669
Formula: C21H18N4O4
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass390.13280507
Monoisotopic Mass390.13280507
Topological Polar Surface Area103 Ų
Heavy Atom Count29
Formal Charge0
Complexity631
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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