Home Amines 28533-44-0
28533-44-0,MFCD00227316
Catalog No.:AA002VKV
28533-44-0 | Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]-
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1g
95%
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$52.00
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5g
95%
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$148.00
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Technical Information
Catalog Number:
AA002VKV
Chemical Name:
Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]-
CAS Number:
28533-44-0
Molecular Formula:
C11H13NO3
Molecular Weight:
207.2258
MDL Number:
MFCD00227316
IUPAC Name:
3-(2-methylpropanoylamino)benzoic acid
InChI:
InChI=1S/C11H13NO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChI Key:
OXGBTVAWGOSFIX-UHFFFAOYSA-N
SMILES:
O=C(C(C)C)Nc1cccc(c1)C(=O)O
Properties
Computed Properties
 
Complexity:
250  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.09g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
207.229g/mol
Monoisotopic Mass:
207.09g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  

Synonyms
 
3-(isobutyrylamino)benzoic acid 
28533-44-0 
CHEMBRDG-BB 9070883 
ZINC383596 
ALBB-003557 
3-(2-methylpropanamido)benzoic acid 
BBL005363 
MFCD00227316 
STK401389 
AKOS000144710 
MCULE-1026854717 
AJ-20366 
3-Isobutyramidobenzoic acid 
AB0218214 
TR-053667 
ST45136773 
W-6718 
Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]- 
J-017116 
CID849127 
AO-548/40055117 
3-(2-methylpropanoylamino)benzoic acid 
Benzoic acid,3-[(2-methyl-1-oxopropyl)amino]- 
3-[(2-methylpropanoyl)amino]benzoic acid 
AC1LI5BO 
SCHEMBL13406087 
CTK4G1666 
DTXSID30357276 
Literature
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