Home Amines 76209-00-2
76209-00-2,MFCD00448227
Catalog No.:AA00574S
76209-00-2 | 3-(Butyrylamino)benzoic acid
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1g
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$74.00   $52.00
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Technical Information
Catalog Number:
AA00574S
Chemical Name:
3-(Butyrylamino)benzoic acid
CAS Number:
76209-00-2
Molecular Formula:
C11H13NO3
Molecular Weight:
207.2258
MDL Number:
MFCD00448227
IUPAC Name:
3-(butanoylamino)benzoic acid
InChI:
InChI=1S/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)
InChI Key:
ASXLJZIPYBUVFW-UHFFFAOYSA-N
SMILES:
CCCC(=O)Nc1cccc(c1)C(=O)O
Properties
Computed Properties
 
Complexity:
240  
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:
4  
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
3-(butyrylamino)benzoic acid 
76209-00-2 
ZINC64981 
DTXSID10351191 
ALBB-010048 
9366AE 
BBL003533 
MFCD00448227 
STK501280 
AKOS000104591 
Benzoic acid,3-[(1-oxobutyl)amino]- 
MCULE-2868397895 
3-Butyramidobenzoic acid 
Benzoic acid, 3-[(1-oxobutyl)amino]- 
AJ-10140 
AB0155035 
TX-011842 
FT-0679642 
ST45136804 
W-6896 
I01-13404 
C11H13NO3 
AR-1F2344 
3-(butanoylamino)benzoic acid 
CID693165 
7698-98-8 
3-butanamidobenzoic acid 
AC1LEVQV 
AC1Q5M5S 
Oprea1_541878 
SCHEMBL11221078 
CTK5E2587 
Literature
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