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CAS 123706-60-5 2-CHLORO-4-NITROPHENYL-BETA-D-GALACTOPYRANOSIDE molecular structure lightbox
CAS RN: 123706-60-5

2-CHLORO-4-NITROPHENYL-BETA-D-GALACTOPYRANOSIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS123706-60-5
  • Purity/Analytical Methods: >99.0%
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123706-60-5 / (2S,3R,4S,5R,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 123706-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123706-60-5
Multi CAS
No
Molecular Formula
C12H14ClNO8
Molecular Weight
335.690000
Exact Mass
335.040794
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)O)O
InChI
InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9+,10+,11-,12-/m1/s1
InChIKey
PJCVBKZRKNFZOD-YBXAARCKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
72.5
TPSA
142.52

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.49
XLogP3
0.1
Consensus LogP
-0.32
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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