CAS RN: 2055841-08-0
(1R,2S)-rel-2-(butoxycarbonyl)cyclopropane-1-carboxylic acid
- Product code: SSC-096799
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 | Beijing | Inquiry |
2055841-08-0 / cis-(1R,2S)-2-butoxycarbonylcyclopropane-1-carboxylic acid
Basic Information
CAS
2055841-08-0
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
SMILES
CCCCOC(=O)[C@H]1C[C@H]1C(=O)O
InChI
InChI=1S/C9H14O4/c1-2-3-4-13-9(12)7-5-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKey
DJSPVAXZXBCUSV-RQJHMYQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.1
TPSA
63.6
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
1
Consensus LogP
0.99
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-3.11
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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