Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
86770-80-1 / 3,3-difluorocyclobutane-1-carbonitrile
Basic Information
CAS
86770-80-1
Multi CAS
No
Molecular Formula
C5F2H5N
Molecular Weight
117.100000
Exact Mass
117.039005
InChI
InChI=1S/C5H5F2N/c6-5(7)1-4(2-5)3-8/h4H,1-2H2
InChIKey
RCXLAPBURAMYKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
H-bond acceptors
1
Molar refractivity
23.28
TPSA
23.79
LogP / Solubility
WLOGP
1.56
MLOGP
1.36
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-2.33
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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7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 86788-49-0
- Product Code: starshine_CAS86788-49-0
- Purity/Analytical method: >99.0%
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