![CAS 133001-09-9 2-((1S,2S,5S)-6,6-DiMethylbicyclo[3.1.1]heptan-2-yl)ethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133001-09-9.gif)
CAS RN: 133001-09-9
2-((1S,2S,5S)-6,6-DiMethylbicyclo[3.1.1]heptan-2-yl)ethanol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250204 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS133001-09-9
- Purity/Analytical Methods: >99.0%
133001-09-9 / 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
Basic Information
CAS
133001-09-9
Multi CAS
No
Molecular Formula
C11H20O
Molecular Weight
168.280000
Exact Mass
168.151415
SMILES
CC1([C@H]2CC[C@H]([C@@H]1C2)CCO)C
InChI
InChI=1S/C11H20O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-/m0/s1
InChIKey
RCRVMCSPZAMFKV-GUBZILKMSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.8
TPSA
20.23
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
3
Consensus LogP
2.53
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501
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