AG01EOA7

Name: KI696
Brand: Angene Chemical
SKU: AG01EOA7

1799974-70-1 | KI696

AG01EOA7

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CAS Number	1799974-70-1
Catalog Number	AG01EOA7(AGN-PC-3H46B7)
Chemical Name	KI696
IUPAC Name	3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
InChI	InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
InChI Key	ZDNGJXBUEQNFBQ-UHFFFAOYSA-N
MDL Number	MFCD31630709
Molecular Formula	C28H30N4O6S
Molecular Weight	550.6260
SMILES	COC1=CC(=CC2=C1N(N=N2)C)[C@@H](CC(=O)O)C2=CC(=C(C=C2)C)CN2S(C1=C(O[C@@H](C2)C)C=CC=C1)(=O)=O
Synonyms	1799974-70-1, SCHEMBL18186945, US10144731, Example 5, BDBM304721, 3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-((4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, KI696,

Complexity	962
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	550.189g/mol
Formal Charge	0
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	550.63g/mol
Monoisotopic Mass	550.189g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	132A^2
Undefined Atom Stereocenter Count	2
Undefined Bond Stereocenter Count	0
XLogP3	3.5

CERTIFICATE OF ANALYSIS

Analysis Data:

Test:

Result:

Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

Date:

Reviewed by:Jessie

Date:

Angene International Limited