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IPA-3

CAT: 0127-BUP06504-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06504-03Size:25 mg
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CAS Number
42521-82-4
Synonyms
IPA3, IPA 3
Purity
=90%
Smiles
Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12

Chemical Information

Ipa-3

IPA-3 is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of naphthols and an organic disulfide.

CAS Number42521-82-4
PubChem CID521106
IUPAC Name1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol
Molecular FormulaC20H14O2S2
Molecular Weight350.5
XLogP5.8
Topological Polar Surface Area91.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity380
SMILES
C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O
InChI
InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
InChIKey
RFAXLXKIAKIUDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ipa-3
CAS: 42521-82-4
CID: 521106
Formula: C20H14O2S2
MW: 350.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.5
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass350.04352203
Monoisotopic Mass350.04352203
Topological Polar Surface Area91.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity380
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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