CAS RN: 1836-77-7
4-Cyanotetrahydropyran
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250314 | 25mg | In stock | Inquiry |
- Product code: starshine_CAS1836-77-7
- Purity/Analytical Methods: >99.0%
1836-77-7 / 1,3,5-trichloro-2-(4-nitrophenoxy)benzene
Basic Information
CAS
1836-77-7
Multi CAS
No
Molecular Formula
C12H6Cl3NO3
Molecular Weight
318.500000
Exact Mass
316.941326
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H
InChIKey
XQNAUQUKWRBODG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
74.64
TPSA
52.37
LogP / Solubility
WLOGP
5.35
MLOGP
4.72
XLogP3
4.7
Consensus LogP
4.92
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.87
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
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
Customers Also Viewed
-
9-BENZYLIDENEFLUORENE
- CAS RN: 1836-87-9
- Product Code: starshine_CAS1836-87-9
- Purity/Analytical method: >99.0%
-
-
1,2,3,4,5,6-HEXABROMOCYCLOHEXANE
- CAS RN: 1837-91-8
- Product Code: starshine_CAS1837-91-8
- Purity/Analytical method: >99.0%
-
-
3-METHYL-4-HEPTANOL
- CAS RN: 1838-73-9
- Product Code: starshine_CAS1838-73-9
- Purity/Analytical method: >99.0%
-
