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131448-17-4 | 3-Pyridine-2,6-d2-carboxylic acid, 1,2,5,6-tetrahydro-1-(methyl-d3)-, methyl ester (9CI)
CAS No: 131448-17-4 Catalog No: AG000W7X MDL No:
Product Description
Catalog Number:
AG000W7X
Chemical Name:
3-Pyridine-2,6-d2-carboxylic acid, 1,2,5,6-tetrahydro-1-(methyl-d3)-, methyl ester (9CI)
CAS Number:
131448-17-4
Molecular Formula:
C8H8D5NO2
Molecular Weight:
160.2251
IUPAC Name:
2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
InChI:
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/i1D3,4D,5D
InChI Key:
DNJFTXKSFAMXQF-CLHTXULSSA-N
SMILES:
COC(=O)C1=CCC(N(C1[2H])C([2H])([2H])[2H])[2H]
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
146.11g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
5
Molecular Weight:
146.201g/mol
Monoisotopic Mass:
146.11g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
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