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1245646-75-6 | 1-Piperidinecarboxylic acid, 4-(5-iodo-1(2H)-pyridazinyl)-, 1,1-dimethylethyl ester
CAS No: 1245646-75-6 Catalog No: AG000MAY MDL No:
Product Description
Catalog Number:
AG000MAY
Chemical Name:
1-Piperidinecarboxylic acid, 4-(5-iodo-1(2H)-pyridazinyl)-, 1,1-dimethylethyl ester
CAS Number:
1245646-75-6
Molecular Formula:
C14H22IN3O2
Molecular Weight:
391.2478
IUPAC Name:
tert-butyl 4-(4-iodo-1H-pyridazin-2-yl)piperidine-1-carboxylate
InChI:
InChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)17-8-5-12(6-9-17)18-10-11(15)4-7-16-18/h4,7,10,12,16H,5-6,8-9H2,1-3H3
InChI Key:
LQHGDQWPWOCYLF-UHFFFAOYSA-N
SMILES:
Ic1cc[nH]n(c1)C1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.076g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
391.253g/mol
Monoisotopic Mass:
391.076g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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