CAS RN: 1823386-91-9
3-Cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic Acid
- Product code: SSC-083684
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 |
1823386-91-9 / 3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
Basic Information
CAS
1823386-91-9
Multi CAS
No
Molecular Formula
C12H13FO3
Molecular Weight
224.230000
Exact Mass
224.084872
SMILES
C1CC1C(CC(=O)O)C2=C(C(=CC=C2)O)F
InChI
InChI=1S/C12H13FO3/c13-12-8(2-1-3-10(12)14)9(6-11(15)16)7-4-5-7/h1-3,7,9,14H,4-6H2,(H,15,16)
InChIKey
FMFLDERDVTYQME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.78
TPSA
57.53
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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