Home Amines 199536-01-1
199536-01-1,MFCD20260386
Catalog No.:AA002C3D
199536-01-1 | Benzoic acid, 3-amino-5-cyano-, methyl ester
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1g
95+%
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5g
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  • Technical Information
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  • Technical Information
  • Properties
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Technical Information
Catalog Number:
AA002C3D
Chemical Name:
Benzoic acid, 3-amino-5-cyano-, methyl ester
CAS Number:
199536-01-1
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD20260386
IUPAC Name:
methyl 3-amino-5-cyanobenzoate
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)7-2-6(5-10)3-8(11)4-7/h2-4H,11H2,1H3
InChI Key:
PEYGSXLYSVLVEL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(N)cc(c1)C#N
Properties
Computed Properties
 
Complexity:
243  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  

Synonyms
 
Methyl 3-amino-5-cyanobenzoate 
199536-01-1 
KS-00000NH1 
FCH858088 
MFCD08060133 
ZINC15442943 
AKOS006285711 
DS-9220 
Methyl 3 - amino - 5 - cyanobenzoate 
3-amino-5-cyanobenzoic acid methyl ester 
AC-28504 
ACM199536011 
3-amino-5-cyano-benzoic acid methyl ester 
OR321011 
SC-47461 
RT-022999 
4CH-000302 
FT-0760245 
3-AMINO-5-CYANO-BENZOICACIDMETHYLESTER 
3-amino-5-cyano-benzoic acid methyl ester >98% 
A814105 
J-012886 
3-AMINO-5-CYANOBENZOIC ACID 
Benzoic acid, 3-amino-5-cyano-, methyl ester 
Benzoicacid,3-amino-5-cyano-,methylester 
3-Amino-5-cyano-benzoic acid methyl ester, 98% - 1G 1g 
AK167095 
SCHEMBL46408 
CTK4E2814 
DTXSID60590437 
methyl 3-azanyl-5-cyano-benzoate 
PEYGSXLYSVLVEL-UHFFFAOYSA-N 
Literature
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