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101952-76-5 | 3-Pyridinecarboxylic acid, 3,3'-(1,4-butanediyl) ester
CAS No: 101952-76-5 Catalog No: AG00062M MDL No:
Product Description
Catalog Number:
AG00062M
Chemical Name:
3-Pyridinecarboxylic acid, 3,3'-(1,4-butanediyl) ester
CAS Number:
101952-76-5
Molecular Formula:
C16H16N2O4
Molecular Weight:
300.3092
IUPAC Name:
4-(pyridine-3-carbonyloxy)butyl pyridine-3-carboxylate
InChI:
InChI=1S/C16H16N2O4/c19-15(13-5-3-7-17-11-13)21-9-1-2-10-22-16(20)14-6-4-8-18-12-14/h3-8,11-12H,1-2,9-10H2
InChI Key:
PPJDCSQLKYABRQ-UHFFFAOYSA-N
SMILES:
O=C(c1cccnc1)OCCCCOC(=O)c1cccnc1
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.111g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.314g/mol
Monoisotopic Mass:
300.111g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Butane-1,4-diyl bis-(pyridine-3-carboxyl-ate). | Acta crystallographica. Section E, Structure reports online 20120701 |
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