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CAS 177966-52-8 5-BROMO-4-CHLORO-3-INDOLYL BETA-D-CELLOBIOSIDE molecular structure lightbox
CAS RN: 177966-52-8

5-BROMO-4-CHLORO-3-INDOLYL BETA-D-CELLOBIOSIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS177966-52-8
  • Purity/Analytical Methods: >99.0%
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177966-52-8 / 2-[6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 177966-52-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177966-52-8
Multi CAS
No
Molecular Formula
C20H25BrClNO11
Molecular Weight
570.800000
Exact Mass
569.029950
SMILES
C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)Cl)Br
InChI
InChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKey
TXCDHJGGJYHESA-OIHNOWRXSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
8
Molar refractivity
118.04
TPSA
194.32

LogP / Solubility

WLOGP
-1.41
MLOGP
-1.2
XLogP3
-0.9
Consensus LogP
-1.17
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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