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Home > Fluorides > 1220910-89-3
1220910-89-3 | CarbaMic acid, N-[3-fluoro-4-[6-(2-Methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-, phenylMethyl ester
CAS No: 1220910-89-3 Catalog No: AG0016QB MDL No:
Product Description
Catalog Number:
AG0016QB
Chemical Name:
CarbaMic acid, N-[3-fluoro-4-[6-(2-Methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-, phenylMethyl ester
CAS Number:
1220910-89-3
Molecular Formula:
C21H17FN6O2
Molecular Weight:
404.3971
IUPAC Name:
benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]carbamate
InChI:
InChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)
InChI Key:
GIBJIBYBOVNDET-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(c(c1)F)c1ccc(nc1)c1nnn(n1)C)OCc1ccccc1
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.14g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.405g/mol
Monoisotopic Mass:
404.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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