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 | Beijing | Inquiry |
887585-27-5 / 2-(6-bromo-2,3-difluorophenyl)acetic acid
Basic Information
CAS
887585-27-5
Multi CAS
Yes
Molecular Formula
BC8H5O2Rf2
Molecular Weight
251.020000
Exact Mass
249.944100
InChI
InChI=1S/C8H5BrF2O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
BFNUSYLZSBOUCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.4
TPSA
37.3
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
4-(PEPERAZINE-1-CARBONYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- CAS RN: 887587-18-0
- Product Code: SSC-200381
-
3-CYCLOPROPYLAMINO-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- CAS RN: 887587-25-9
- Product Code: SSC-200382
