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1154890-42-2 | Benzoic acid, 2-[(tetrahydro-2H-pyran-4-yl)amino]-, methyl ester
CAS No: 1154890-42-2 Catalog No: AG000G28 MDL No:MFCD12087738
Product Description
Catalog Number:
AG000G28
Chemical Name:
Benzoic acid, 2-[(tetrahydro-2H-pyran-4-yl)amino]-, methyl ester
CAS Number:
1154890-42-2
Molecular Formula:
C13H17NO3
Molecular Weight:
235.2790
MDL Number:
MFCD12087738
IUPAC Name:
methyl 2-(oxan-4-ylamino)benzoate
InChI:
InChI=1S/C13H17NO3/c1-16-13(15)11-4-2-3-5-12(11)14-10-6-8-17-9-7-10/h2-5,10,14H,6-9H2,1H3
InChI Key:
OKDRNWAVFUBZFJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1NC1CCOCC1
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.283g/mol
Monoisotopic Mass:
235.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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