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 | Beijing | Inquiry |
500696-01-5 / 2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
Basic Information
CAS
500696-01-5
Multi CAS
No
Molecular Formula
BC9H10O3Rn
Molecular Weight
260.080000
Exact Mass
258.984410
InChI
InChI=1S/C9H10BrNO3/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
InChIKey
GCRUCIXWROVKQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.26
TPSA
72.55
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
-1
Consensus LogP
0.63
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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2-AMINO-2-(4-BROMO-2-FLUOROPHENYL)ACETIC ACID
- CAS RN: 500696-05-9
- Product Code: SSC-156398
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