![CAS 126991-59-1 8-(4-CHLORO-PHENYL)-1,4-DIOXA-SPIRO[4.5]DECAN-8-OL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB31010968.gif)
CAS RN: 126991-59-1
8-(4-CHLORO-PHENYL)-1,4-DIOXA-SPIRO[4.5]DECAN-8-OL
- Product code: SSC-034342
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 | Shanghai | Inquiry |
126991-59-1 / 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
Basic Information
CAS
126991-59-1
Multi CAS
No
Molecular Formula
C14H17ClO3
Molecular Weight
268.730000
Exact Mass
268.086622
SMILES
C1CC2(CCC1(C3=CC=C(C=C3)Cl)O)OCCO2
InChI
InChI=1S/C14H17ClO3/c15-12-3-1-11(2-4-12)13(16)5-7-14(8-6-13)17-9-10-18-14/h1-4,16H,5-10H2
InChIKey
KPILSHSOLNVPLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.45
TPSA
38.69
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.2
Consensus LogP
2.52
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
![CAS 126991-60-4 1,4-Dioxaspiro[4.5]dec-7-ene, 8-(4-chlorophenyl)- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1,4-Dioxaspiro[4.5]dec-7-ene, 8-(4-chlorophenyl)-
- CAS RN: 126991-60-4
- Product Code: SSC-034343
-
1. 1-(((2R, 3S)-2-(2,4-difluorophenyl)-3-Methyloxiran-2-yl) Methyl)-1H-1,2,4-triazole
- CAS RN: 127000-90-2
- Product Code: SSC-034390
-
(2R,3R)-3-Amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
- CAS RN: 127000-91-3
- Product Code: starshine_CAS127000-91-3
- Purity/Analytical method: >99.0%
-
9-[(2-Propen-1-yloxy)methyl]anthracene
- CAS RN: 127022-54-2
- Product Code: starshine_CAS127022-54-2
- Purity/Analytical method: >99.0%
-
-
5-tert-butyl-3-isothiazolaMine
- CAS RN: 127024-28-6
- Product Code: starshine_CAS127024-28-6
- Purity/Analytical method: >99.0%
![CAS 126991-60-4 1,4-Dioxaspiro[4.5]dec-7-ene, 8-(4-chlorophenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126991-60-4.gif)
![CAS 127022-54-2 9-[(2-Propen-1-yloxy)methyl]anthracene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/127022-54-2.gif)
