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Momelotinib Benzoic Acid

CAT: 0572-TRC-M965620-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M965620-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
945749-71-3
Synonyms
4-[2-[[4-(4-Morpholinyl)phenyl]amino]-4-pyrimidinyl]benzoic acid; 4-[2-(4-Morpholinophenylamino)pyrimidin-4-yl]benzoic acid
Hazard Statement
No Data Available
Smiles
O=C(O)C1=CC=C(C2=NC(NC3=CC=C(N4CCOCC4)C=C3)=NC=C2)C=C1
Molecular Formula
C21H20N4O3
Molecular Weight
376.42
InChI
InChI=1S/C21H20N4O3/c26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h1-10H,11-14H2,(H,26,27)(H,22,23,24)
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-(2-((4-(4-Morpholinyl)phenyl)amino)-4-pyrimidinyl)benzoic acid
CAS Number945749-71-3
PubChem CID57990820
IUPAC Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
Molecular FormulaC21H20N4O3
Molecular Weight376.4
XLogP3
Topological Polar Surface Area87.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity498
SMILES
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H20N4O3/c26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h1-10H,11-14H2,(H,26,27)(H,22,23,24)
InChIKey
VYXONEXRZMHYRY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-((4-(4-Morpholinyl)phenyl)amino)-4-pyrimidinyl)benzoic acid
CAS: 945749-71-3
CID: 57990820
Formula: C21H20N4O3
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass376.15354051
Monoisotopic Mass376.15354051
Topological Polar Surface Area87.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity498
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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