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Home Aminos Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI)

Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI)

CAS No.:
101248-36-6
Catalog Number:
AG008TG1
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
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Product Description
Catalog Number:
AG008TG1
Chemical Name:
Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI)
CAS Number:
101248-36-6
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
MDL Number:
MFCD19596318
IUPAC Name:
ethyl 4-(prop-2-ynylamino)benzoate
InChI:
InChI=1S/C12H13NO2/c1-3-9-13-11-7-5-10(6-8-11)12(14)15-4-2/h1,5-8,13H,4,9H2,2H3
InChI Key:
KOEHTGGSAVSLRS-UHFFFAOYSA-N
SMILES:
C#CCNc1ccc(cc1)C(=O)OCC
NSC Number:
202883
Properties
Complexity:
246  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.095g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
203.241g/mol
Monoisotopic Mass:
203.095g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
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
Properties