CAS RN: 200422-18-0
4-Nitrophenyl beta-D-galactopyranoside
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250605 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS200422-18-0
- Purity/Analytical Methods: >99.0%
200422-18-0 / (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol;hydrate
Basic Information
CAS
200422-18-0
Multi CAS
No
Molecular Formula
C12H17NO9
Molecular Weight
319.260000
Exact Mass
319.090331
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O.O
InChI
InChI=1S/C12H15NO8.H2O/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19;/h1-4,8-12,14-17H,5H2;1H2/t8-,9+,10+,11-,12-;/m1./s1
InChIKey
KSEGJDPERYLUSV-YOGPMPDXSA-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
71.11
TPSA
174.02
LogP / Solubility
WLOGP
-2.05
MLOGP
-1.79
XLogP3
-2.05
Consensus LogP
-1.96
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.51
Class (SILICOS-IT)
Very 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)
-6.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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