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CAS 135743-28-1 2-CHLORO-4-NITROPHENYL-BETA-D-CELLOBIOSIDE molecular structure lightbox
CAS RN: 135743-28-1

2-CHLORO-4-NITROPHENYL-BETA-D-CELLOBIOSIDE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250617 25mg In stock Inquiry
Batchno.20260507 5mg In stock Inquiry
  • Product code: starshine_CAS135743-28-1
  • Purity/Analytical Methods: >99.0%
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135743-28-1 / (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 135743-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135743-28-1
Multi CAS
No
Molecular Formula
C18H24ClNO13
Molecular Weight
497.800000
Exact Mass
497.093618
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C18H24ClNO13/c19-7-3-6(20(28)29)1-2-8(7)30-17-15(27)13(25)16(10(5-22)32-17)33-18-14(26)12(24)11(23)9(4-21)31-18/h1-3,9-18,21-27H,4-5H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1
InChIKey
RFGBZYLCQCJGOG-KFRZSCGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
7
Molar refractivity
105.14
TPSA
221.67

LogP / Solubility

WLOGP
-2.75
MLOGP
-2.38
XLogP3
-1.9
Consensus LogP
-2.34
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-7.71

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
7.5

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