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1398534-55-8 | Carbamic acid, N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-, 1,1-dimethylethyl ester
CAS No: 1398534-55-8 Catalog No: AG001BQG MDL No:MFCD22423157
Product Description
Catalog Number:
AG001BQG
Chemical Name:
Carbamic acid, N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-, 1,1-dimethylethyl ester
CAS Number:
1398534-55-8
Molecular Formula:
C13H17N5O2
Molecular Weight:
275.3064
MDL Number:
MFCD22423157
IUPAC Name:
tert-butyl N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]carbamate
InChI:
InChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)14-8-9-5-4-6-10(7-9)11-15-17-18-16-11/h4-7H,8H2,1-3H3,(H,14,19)(H,15,16,17,18)
InChI Key:
KTUVOGMHFNKUJR-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)NCc1cccc(c1)c1n[nH]nn1
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.138g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
275.312g/mol
Monoisotopic Mass:
275.138g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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