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137654-91-2 | Benzoic acid, 6-(3-aminobutyl)-2,3-dichloro-, methyl ester
CAS No: 137654-91-2 Catalog No: AG0013OA MDL No:
Product Description
Catalog Number:
AG0013OA
Chemical Name:
Benzoic acid, 6-(3-aminobutyl)-2,3-dichloro-, methyl ester
CAS Number:
137654-91-2
Molecular Formula:
C12H15Cl2NO2
Molecular Weight:
276.1590
IUPAC Name:
methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate
InChI:
InChI=1S/C12H15Cl2NO2/c1-7(15)3-4-8-5-6-9(13)11(14)10(8)12(16)17-2/h5-7H,3-4,15H2,1-2H3
InChI Key:
NHMTVJOEICYSPQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(CCC(N)C)ccc(c1Cl)Cl
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.048g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.157g/mol
Monoisotopic Mass:
275.048g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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