CAS RN: 221313-11-7
2,3-DIHYDRO-5-BENZOFURANACETIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260228 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Guangdong | Inquiry |
- Product code: SSC-106498
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
221313-11-7 / 6-(trifluoromethyl)pyridine-3-carboximidamide;hydrochloride
Basic Information
CAS
221313-11-7
Multi CAS
No
Molecular Formula
C7H7ClF3N3
Molecular Weight
225.600000
Exact Mass
225.028059
SMILES
C1=CC(=NC=C1C(=N)N)C(F)(F)F.Cl
InChI
InChI=1S/C7H6F3N3.ClH/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;/h1-3H,(H3,11,12);1H
InChIKey
HUKUESHULWUKHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.5
TPSA
62.76
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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