CAS RN: 2093293-77-5
2-((1r,4r)-4-(tert-butoxycarbonyl)cyclohexyl)ethyl 4-methylbenzenesulfonate
- Product code: SSC-099150
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2093293-77-5 / 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethyl 4-methylbenzenesulfonate
Basic Information
CAS
2093293-77-5
Multi CAS
No
Molecular Formula
C20H31NO5S
Molecular Weight
397.500000
Exact Mass
397.192294
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC2CCC(CC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H31NO5S/c1-15-5-11-18(12-6-15)27(23,24)25-14-13-16-7-9-17(10-8-16)21-19(22)26-20(2,3)4/h5-6,11-12,16-17H,7-10,13-14H2,1-4H3,(H,21,22)
InChIKey
RKVRZCAYSKQLMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.05
TPSA
81.7
LogP / Solubility
WLOGP
4.17
MLOGP
3.7
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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