CAS RN: 682803-48-1
3-AMINO-3-(2,5-DICHLORO-PHENYL)-PROPIONIC ACID
- Product code: SSC-177998
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 |
682803-48-1 / 3-amino-3-(2,5-dichlorophenyl)propanoic acid
Basic Information
CAS
682803-48-1
Multi CAS
No
Molecular Formula
C9H9CL2NO2
Molecular Weight
234.080000
Exact Mass
233.001034
InChI
InChI=1S/C9H9Cl2NO2/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
NZAOZOHLJPIBII-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
2
H-bond donors
2
Molar refractivity
55.64
TPSA
63.32
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
-0.7
Consensus LogP
1.32
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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