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113683-58-2 | 1,4-Benzenedicarboxylic acid, 1,4-bis(3-amino-2-hydroxypropyl) ester
CAS No: 113683-58-2 Catalog No: AG0009AR MDL No:
Product Description
Catalog Number:
AG0009AR
Chemical Name:
1,4-Benzenedicarboxylic acid, 1,4-bis(3-amino-2-hydroxypropyl) ester
CAS Number:
113683-58-2
Molecular Formula:
C14H20N2O6
Molecular Weight:
312.3184
IUPAC Name:
bis(3-amino-2-hydroxypropyl) benzene-1,4-dicarboxylate
InChI:
InChI=1S/C14H20N2O6/c15-5-11(17)7-21-13(19)9-1-2-10(4-3-9)14(20)22-8-12(18)6-16/h1-4,11-12,17-18H,5-8,15-16H2
InChI Key:
ULHCQUAAXHCUPG-UHFFFAOYSA-N
SMILES:
NCC(COC(=O)c1ccc(cc1)C(=O)OCC(CN)O)O
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.132g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
312.322g/mol
Monoisotopic Mass:
312.132g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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