KI696

CAT: 0926-ZWC97470-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-ZWC97470-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1799974-70-1

MDL Number

MFCD31630709

Smiles

CC1CN (S (=O) (=O) C2=CC=CC=C2O1) CC3=C (C=CC (=C3) C (CC (=O) O) C4=CC5=C (C (=C4) OC) N (N=N5) C) C

Molecular Formula

C28H30N4O6S

Molecular Weight

550.6 g/mol

Controlled

Chemical Information

KI-696

CAS Number	1799974-70-1
PubChem CID	118170767
IUPAC Name	(3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
Molecular Formula	C28H30N4O6S
Molecular Weight	550.6
XLogP	3.5
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	39
Formal Charge	0
Complexity	962

SMILES

C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@H](CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C

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)/t18-,22+/m1/s1

InChIKey

ZDNGJXBUEQNFBQ-GCJKJVERSA-N

Chemical Structure

2D Structure

CAS: 1799974-70-1

CID: 118170767

Formula: C28H30N4O6S

MW: 550.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	550.6
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	550.18860586
Monoisotopic Mass	550.18860586
Topological Polar Surface Area	132 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	962
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19244385-01	KI696
HY-101140R	KI696 (Standard)
A20570-5	KI696 5mg
M32981-01	KI696 isomer
A20570-100	KI696 100mg
A20570-1	KI696 1mg

KI696

Chemical Information

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