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113849-32-4 | Benzenebutanoic acid, 2,4-diamino-, methyl ester
CAS No: 113849-32-4 Catalog No: AG0009XA MDL No:
Product Description
Catalog Number:
AG0009XA
Chemical Name:
Benzenebutanoic acid, 2,4-diamino-, methyl ester
CAS Number:
113849-32-4
Molecular Formula:
C11H16N2O2
Molecular Weight:
208.2569
IUPAC Name:
methyl 4-(2,4-diaminophenyl)butanoate
InChI:
InChI=1S/C11H16N2O2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7H,2-4,12-13H2,1H3
InChI Key:
REMKPPSSJQVSCJ-UHFFFAOYSA-N
SMILES:
COC(=O)CCCc1ccc(cc1N)N
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.121g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
208.261g/mol
Monoisotopic Mass:
208.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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