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CAS 174356-26-4 2-DEOXY-2-(TETRACHLOROPHTHALIMIDO)-D- molecular structure lightbox
CAS RN: 174356-26-4

2-DEOXY-2-(TETRACHLOROPHTHALIMIDO)-D-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS174356-26-4
  • Purity/Analytical Methods: >99.0%
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174356-26-4 / [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

Standard CAS: 174356-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174356-26-4
Multi CAS
No
Molecular Formula
C22H19Cl4NO11
Molecular Weight
615.200000
Exact Mass
614.968271
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)N2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl)OC(=O)C)OC(=O)C
InChI
InChI=1S/C22H19Cl4NO11/c1-6(28)34-5-10-18(35-7(2)29)19(36-8(3)30)17(22(38-10)37-9(4)31)27-20(32)11-12(21(27)33)14(24)16(26)15(25)13(11)23/h10,17-19,22H,5H2,1-4H3/t10-,17-,18-,19-,22?/m1/s1
InChIKey
PAJWAARTNUUTKR-XCRQVKOOSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
11
Molar refractivity
128.94
TPSA
151.81

LogP / Solubility

WLOGP
2.98
MLOGP
2.67
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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