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Ahn 070

CAT: 0931-T29745-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T29745-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109960-13-6
Target
Others
Related Pathways
Others
Bioactivity
Ahn 070 is a biochemical.
Smiles
O=C(C=1N=C(C=2C=CC=CC2Cl)C=3C=CC=CC3C1)N(CCN=C=S)C(C)CC
Molecular Formula
C23H22ClN3OS
Molecular Weight
423.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ahn 070

RN refers to (+-)-isomer

CAS Number109960-13-6
PubChem CID3080986
IUPAC NameN-butan-2-yl-1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)isoquinoline-3-carboxamide
Molecular FormulaC23H22ClN3OS
Molecular Weight424.0
XLogP6.9
Topological Polar Surface Area77.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity597
SMILES
CCC(C)N(CCN=C=S)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
InChI
InChI=1S/C23H22ClN3OS/c1-3-16(2)27(13-12-25-15-29)23(28)21-14-17-8-4-5-9-18(17)22(26-21)19-10-6-7-11-20(19)24/h4-11,14,16H,3,12-13H2,1-2H3
InChIKey
GYLZUFACRMEFHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ahn 070
CAS: 109960-13-6
CID: 3080986
Formula: C23H22ClN3OS
MW: 424.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.0
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass423.1172112
Monoisotopic Mass423.1172112
Topological Polar Surface Area77.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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