CAS RN: 875018-66-9
Benzenepropanoic acid, 2,4-dichloro-α-hydroxy-, methyl ester
- Product code: SSC-197570
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 | Hong Kong | Inquiry |
875018-66-9 / methyl 3-(2,4-dichlorophenyl)-2-hydroxypropanoate
Basic Information
CAS
875018-66-9
Multi CAS
No
Molecular Formula
C10H10CL2O3
Molecular Weight
249.090000
Exact Mass
248.000700
InChI
InChI=1S/C10H10Cl2O3/c1-15-10(14)9(13)4-6-2-3-7(11)5-8(6)12/h2-3,5,9,13H,4H2,1H3
InChIKey
MOJHSJMHVNYIDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.19
TPSA
46.53
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
2.7
Consensus LogP
2.2
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.77
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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