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M-Isophthalotoluidide, 4-hydroxy-

CAT: 0931-T33398-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T33398-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29277-49-4
Target
Others
Related Pathways
Others
Bioactivity
M-Isophthalotoluidide, 4-hydroxy- is a bioactive chemical.
Smiles
O=C(NC1=CC=CC(=C1)C)C2=CC=C(O)C(=C2)C(=O)NC3=CC=CC(=C3)C
Molecular Formula
C22H20N2O3
Molecular Weight
360.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

m-Isophthalotoluidide, 4-hydroxy-
CAS Number29277-49-4
PubChem CID207172
IUPAC Name4-hydroxy-1-N,3-N-bis(3-methylphenyl)benzene-1,3-dicarboxamide
Molecular FormulaC22H20N2O3
Molecular Weight360.4
XLogP4.8
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity524
SMILES
CC1=CC(=CC=C1)NC(=O)C2=CC(=C(C=C2)O)C(=O)NC3=CC=CC(=C3)C
InChI
InChI=1S/C22H20N2O3/c1-14-5-3-7-17(11-14)23-21(26)16-9-10-20(25)19(13-16)22(27)24-18-8-4-6-15(2)12-18/h3-13,25H,1-2H3,(H,23,26)(H,24,27)
InChIKey
PAINAUSHDJWLKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of m-Isophthalotoluidide, 4-hydroxy-
CAS: 29277-49-4
CID: 207172
Formula: C22H20N2O3
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass360.14739250
Monoisotopic Mass360.14739250
Topological Polar Surface Area78.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity524
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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