CAS RN: 757181-66-1
METHYL (2S)-2-AMINO-3-(3-CHLORO-4-FLUOROPHENYL)PROPANOATE
- Product code: SSC-185169
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
757181-66-1 / methyl 2-amino-3-(3-chloro-4-fluorophenyl)propanoate
Basic Information
CAS
757181-66-1
Multi CAS
Yes
Molecular Formula
C10H11CLFNO2
Molecular Weight
231.650000
Exact Mass
231.046234
InChI
InChI=1S/C10H11ClFNO2/c1-15-10(14)9(13)5-6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3
InChIKey
OFESLNILUFWJAE-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
55.11
TPSA
52.32
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.2
Consensus LogP
1.35
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
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