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Home Aminos (E)-4-(Benzylamino)-4-oxobut-2-enoic acid

(E)-4-(Benzylamino)-4-oxobut-2-enoic acid

CAS No.:
685543-77-5
Catalog Number:
AG00JGPF
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
100mg
95%
In Stock USA
United States
$33
- +
250mg
95%
In Stock USA
United States
$58
- +
1g
95%
In Stock USA
United States
$116
- +
Product Description
Catalog Number:
AG00JGPF
Chemical Name:
(E)-4-(Benzylamino)-4-oxobut-2-enoic acid
CAS Number:
685543-77-5
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
MDL Number:
MFCD00185898
IUPAC Name:
(E)-4-(benzylamino)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
InChI Key:
BHWGQIYJCMMSNM-VOTSOKGWSA-N
SMILES:
O=C(/C=C/C(=O)O)NCc1ccccc1
EC Number:
239-361-6
NSC Number:
166479
Properties
Complexity:
255  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
205.074g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
205.213g/mol
Monoisotopic Mass:
205.074g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Rational design of an indolebutanoic acid derivative as a novel aldose reductase inhibitor based on docking and 3D QSAR studies of phenethylamine derivatives. Journal of medicinal chemistry 20031218
Properties