CAS RN: 623935-92-2
Cyclopentanecarboxylic acid, 2-methyl-5-(1-methylethylidene)-, ethyl ester, (2R)- (9CI)
- Product code: SSC-171549
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 |
623935-92-2 / ethyl 2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate
Basic Information
CAS
623935-92-2
Multi CAS
Yes
Molecular Formula
C12H20O2
Molecular Weight
196.290000
Exact Mass
196.146330
InChI
InChI=1S/C12H20O2/c1-5-14-12(13)11-9(4)6-7-10(11)8(2)3/h9,11H,5-7H2,1-4H3
InChIKey
BBAPLWXMGDNNPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.9
TPSA
26.3
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-1.84
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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