CAS RN: 120967-92-2
ALPHA-D-GALACTOPYRANOSYLPHENYL ISOTHIOCYANATE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260215 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS120967-92-2
- Purity/Analytical Methods: >99.0%
120967-92-2 / (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
beta-D-Galactopyranosylphenyl isothiocyanate | DTXSID90400419 | RefChem:328970
Basic Information
CAS
120967-92-2
Multi CAS
Yes
Molecular Formula
C13H15NO6S
Molecular Weight
313.330000
Exact Mass
313.062008
SMILES
C1=CC(=CC=C1N=C=S)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10+,11+,12-,13+/m1/s1
InChIKey
RWANFUZQWINQBY-SJHCENCUSA-N
Synonyms
beta-D-Galactopyranosylphenyl isothiocyanate
DTXSID90400419
RefChem:328970
DTXCID90351275
2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
75.52
TPSA
111.74
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.34
XLogP3
1
Consensus LogP
0.09
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
