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KI696

CAT: 0926-ZWC97470-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZWC97470-03Size:10 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
No

Chemical Information

KI-696
CAS Number1799974-70-1
PubChem CID118170767
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 FormulaC28H30N4O6S
Molecular Weight550.6
XLogP3.5
Topological Polar Surface Area132
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity962
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
2D structure of KI-696
CAS: 1799974-70-1
CID: 118170767
Formula: C28H30N4O6S
MW: 550.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.6
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass550.18860586
Monoisotopic Mass550.18860586
Topological Polar Surface Area132 Ų
Heavy Atom Count39
Formal Charge0
Complexity962
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19244385-01KI696
HY-101140RKI696 (Standard)
A20570-5KI696 5mg
M32981-01KI696 isomer
A20570-100KI696 100mg
A20570-1KI696 1mg

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