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 |
190595-67-6 / (E)-5-(4-fluorophenyl)pent-4-enoic acid
Basic Information
CAS
190595-67-6
Multi CAS
No
Molecular Formula
C11H11FO2
Molecular Weight
194.200000
Exact Mass
194.074308
SMILES
C1=CC(=CC=C1/C=C/CCC(=O)O)F
InChI
InChI=1S/C11H11FO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1,3,5-8H,2,4H2,(H,13,14)/b3-1+
InChIKey
RFDQZGBDIZQZKE-HNQUOIGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.3
TPSA
37.3
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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