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815587-01-0 | Benzoic acid, 4-amino-2-hydroxy-, compd. with ethyl[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamate
CAS No: 815587-01-0 Catalog No: AG005JU1 MDL No:
Product Description
Catalog Number:
AG005JU1
Chemical Name:
Benzoic acid, 4-amino-2-hydroxy-, compd. with ethyl[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamate
CAS Number:
815587-01-0
Molecular Formula:
C22H24FN5O5
Molecular Weight:
457.4549
IUPAC Name:
[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]-ethylcarbamic acid;4-amino-2-hydroxybenzoic acid
InChI:
InChI=1S/C15H17FN4O2.C7H7NO3/c1-2-20(15(21)22)12-7-8-13(19-14(12)17)18-9-10-3-5-11(16)6-4-10;8-4-1-2-5(7(10)11)6(9)3-4/h3-8H,2,9H2,1H3,(H,21,22)(H3,17,18,19);1-3,9H,8H2,(H,10,11)
InChI Key:
UKCFOQJFZLDNOL-UHFFFAOYSA-N
SMILES:
Nc1ccc(c(c1)O)C(=O)O.CCN(c1ccc(nc1N)NCc1ccc(cc1)F)C(=O)O
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.176g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
457.462g/mol
Monoisotopic Mass:
457.176g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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