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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
773873-50-0 / 2-hydroxy-3-(trifluoromethoxy)benzoic acid
Basic Information
CAS
773873-50-0
Multi CAS
No
Molecular Formula
C8F3H5O4
Molecular Weight
222.120000
Exact Mass
222.013993
InChI
InChI=1S/C8H5F3O4/c9-8(10,11)15-5-3-1-2-4(6(5)12)7(13)14/h1-3,12H,(H,13,14)
InChIKey
SDFAGXLFYRIEBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
41.75
TPSA
66.76
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
3.2
Consensus LogP
2.31
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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5-BROMO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 773873-77-1
- Product Code: SSC-186931
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