CAS RN: 127350-68-9
(1E)-1-Cyanomethylene-2-cyclohexene-4α,6α-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260415 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS127350-68-9
- Purity/Analytical Methods: >99.0%
127350-68-9 / (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
Basic Information
CAS
127350-68-9
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
C1[C@H](C=C/C(=C\C#N)/[C@H]1O)O
InChI
InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+
InChIKey
OKLUWXIZGZHBKD-ZZXKWVIFSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.38
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.47
TPSA
64.25
LogP / Solubility
WLOGP
0.12
MLOGP
0.1
XLogP3
-0.7
Consensus LogP
-0.16
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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1-(6-CHLORO-5-NITROPYRIDIN-3-YL)ETHANONE
- CAS RN: 127356-40-5
- Product Code: starshine_CAS127356-40-5
- Purity/Analytical method: >99.0%
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