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RNPA1000

CAT: 0607-BA1156-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1156-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
359600-10-5
Form
A solid
Molecular Formula
C23H18BrN3O3
Molecular Weight
464.31
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CAS Number359600-10-5
PubChem CID1268985
IUPAC Name4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
Molecular FormulaC23H18BrN3O3
Molecular Weight464.3
XLogP5.1
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity722
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)O)C)/C=C(\C#N)/C(=O)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C23H18BrN3O3/c1-14-10-17(15(2)27(14)21-8-6-16(7-9-21)23(29)30)11-18(13-25)22(28)26-20-5-3-4-19(24)12-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+
InChIKey
WQCMDUBFZYCGMI-WOJGMQOQSA-N
Chemical Structure
2D Structure
2D structure of 4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CAS: 359600-10-5
CID: 1268985
Formula: C23H18BrN3O3
MW: 464.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.3
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass463.05315
Monoisotopic Mass463.05315
Topological Polar Surface Area95.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T16765-01RNPA1000
HY-12824RRNPA1000 (Standard)

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