CAS RN: 500696-05-9
2-AMINO-2-(4-BROMO-2-FLUOROPHENYL)ACETIC ACID
- Product code: SSC-156398
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 | Shenzhen | Inquiry |
500696-05-9 / 2-amino-2-(4-bromo-2-fluorophenyl)acetic acid
Basic Information
CAS
500696-05-9
Multi CAS
No
Molecular Formula
BC8H7NO2Rf
Molecular Weight
248.050000
Exact Mass
246.964420
InChI
InChI=1S/C8H7BrFNO2/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey
PXTQJTFUZWXTCL-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
2
H-bond donors
2
Molar refractivity
48.66
TPSA
63.32
LogP / Solubility
WLOGP
1.67
MLOGP
1.48
XLogP3
-0.9
Consensus LogP
0.75
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
-
-
-
PA-6
- CAS RN: 500715-03-7
- Product Code: starshine_CAS500715-03-7
- Purity/Analytical method: >99.0%
