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 |
1851952-10-7 / 3-ethynyl-2-fluorobenzaldehyde
Basic Information
CAS
1851952-10-7
Multi CAS
No
Molecular Formula
C9H5FO
Molecular Weight
148.130000
Exact Mass
148.032443
SMILES
C#CC1=CC=CC(=C1F)C=O
InChI
InChI=1S/C9H5FO/c1-2-7-4-3-5-8(6-11)9(7)10/h1,3-6H
InChIKey
QBLBNYZSSLBQMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.72
TPSA
17.07
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
1.7
Consensus LogP
1.58
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.47
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
1.5
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