Benzalhippuric acid

Base Information

• Chemical Name: Benzalhippuric acid
• CAS No.: 57427-85-7
• Molecular Formula: C16H13NO3
• Molecular Weight: 267.284
• NSC Number: 10183
• DSSTox Substance ID: DTXSID201242768
• Nikkaji Number: J919.086D,J3.485.910H
• ChEMBL ID: CHEMBL63549

Synonyms:Benzalhippuric acid;1155-48-2;(E)-2-benzamido-3-phenylprop-2-enoic acid;2-Benzamido-3-phenylacrylic acid;2-Propenoic acid, 2-(benzoylamino)-3-phenyl-;2-Benzoylamino-3-phenyl-acrylic acid;e-benzoylaminocinnamic acid;CHEMBL63549;DTXSID201242768;HMS1671B05;NSC10183;SMSF0006186;MFCD00421467;NSC-10183;2-(benzoylamino)-3-phenylacrylic acid;AKOS000288387;alpha-(Benzoylamino)benzeneacrylic acid;CB07559;57427-85-7;BIM-0005616.P001;(E)-2-(Benzoylamino)-3-phenylpropenoic acid;(2E)-2-(Benzoylamino)-3-phenyl-2-propenoic acid

Chemical Property of Benzalhippuric acid

Chemical Property:

• PSA: 66.40000
• LogP: 2.93300
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 267.08954328
• Heavy Atom Count: 20
• Complexity: 377

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=C(C(=O)O)NC(=O)C2=CC=CC=C2
• Isomeric SMILES: C1=CC=C(C=C1)/C=C(\C(=O)O)/NC(=O)C2=CC=CC=C2

Technology Process of Benzalhippuric acid

There total 6 articles about Benzalhippuric acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

(E)-2-phenyl-4-benzylidene-5(4H)-oxazolone (15732-43-1,5839-91-8) → (E)-α-(benzamido)-cinnamic acid (57427-85-7)

Guidance literature:

With sodium hydroxide; In methanol;

DOI:10.1021/jm00119a007

Reference yield: 39.0%

(E)-2-phenyl-4-benzylidene-5(4H)-oxazolone (15732-43-1,5839-91-8) → (E)-α-(benzamido)-cinnamic acid (57427-85-7) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With potassium; In tetrahydrofuran; for 3h;

Reference yield: 21.0%

bi-4,4'-(4-benzyl-2-phenyl-Δ2-oxazolin-5-one) (71370-72-4) → (E)-α-(benzamido)-cinnamic acid (57427-85-7) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With 18-crown-6 ether; In benzene; for 24h;

upstream raw materials:

(4Z)-4-benzylidene-2-phenyl-1,3-oxazol-5(4H)-one

bi-4,4'-(4-benzyl-2-phenyl-Δ²-oxazolin-5-one)

(E)-2-phenyl-4-benzylidene-5(4H)-oxazolone

benzaldehyde

Downstream raw materials:

trans-N-styryl-benzamide

(E)-2-phenyl-4-benzylidene-5(4H)-oxazolone

N-benzoyl-L-phenylalanine

N-benzoyl-D-phenylalanine

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