CAS RN: 2055841-07-9
(1R,2R)-rel-2-(4-chloro-3-fluorophenyl)cyclopropane-1-carboxylic acid
- Product code: SSC-096798
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 | Shenzhen | Inquiry |
2055841-07-9 / trans-(1R,2R)-2-(4-chloro-3-fluorophenyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
2055841-07-9
Multi CAS
No
Molecular Formula
C10H8ClFO2
Molecular Weight
214.620000
Exact Mass
214.019685
SMILES
C1[C@H]([C@@H]1C(=O)O)C2=CC(=C(C=C2)Cl)F
InChI
InChI=1S/C10H8ClFO2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m0/s1
InChIKey
WLBMRAWVMMPUAI-NKWVEPMBSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.89
TPSA
37.3
LogP / Solubility
WLOGP
2.67
MLOGP
2.35
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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