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I2906

CAT: 0931-T11594-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T11594-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
331963-29-2
Target
Antibacterial
Related Pathways
Microbiology/Virology
Purity
0.9992
Bioactivity
I2906 has antimicrobial activity and inhibits Mycobacterium tuberculosis.
Smiles
O=C(NNC(=O)CCCCCCCCCCCC)C=1C(=O)N(C=2C=CC=CC2C1O)CC
Molecular Formula
C25H37N3O4
Molecular Weight
443.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Ethyl-4-hydroxy-2-oxo-N'-tridecanoyl-1,2-dihydroquinoline-3-carbohydrazide

an anti-tubercular agent; structure in first source

CAS Number331963-29-2
PubChem CID54679506
IUPAC Name1-ethyl-4-hydroxy-2-oxo-N'-tridecanoylquinoline-3-carbohydrazide
Molecular FormulaC25H37N3O4
Molecular Weight443.6
XLogP7
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Heavy Atom Count32
Formal Charge0
Complexity662
SMILES
CCCCCCCCCCCCC(=O)NNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC)O
InChI
InChI=1S/C25H37N3O4/c1-3-5-6-7-8-9-10-11-12-13-18-21(29)26-27-24(31)22-23(30)19-16-14-15-17-20(19)28(4-2)25(22)32/h14-17,30H,3-13,18H2,1-2H3,(H,26,29)(H,27,31)
InChIKey
WIEYSVJHCLJOJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethyl-4-hydroxy-2-oxo-N'-tridecanoyl-1,2-dihydroquinoline-3-carbohydrazide
CAS: 331963-29-2
CID: 54679506
Formula: C25H37N3O4
MW: 443.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.6
XLogP37
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass443.27840667
Monoisotopic Mass443.27840667
Topological Polar Surface Area98.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity662
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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MBS3840856-01I2906
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A15120-500I2906 500mg
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