CAS RN: 1214699-21-4
2-AMINO-3-(4-CHLORO-PHENYL)-3,3-DIFLUORO-PROPIONIC ACID HCL
- Product code: SSC-023932
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 | Shenzhen | Inquiry |
1214699-21-4 / 2-amino-3-(4-chlorophenyl)-3,3-difluoropropanoic acid;hydrochloride
Basic Information
CAS
1214699-21-4
Multi CAS
No
Molecular Formula
C9H9Cl2F2NO2
Molecular Weight
272.070000
Exact Mass
270.997840
SMILES
C1=CC(=CC=C1C(C(C(=O)O)N)(F)F)Cl.Cl
InChI
InChI=1S/C9H8ClF2NO2.ClH/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4,7H,13H2,(H,14,15);1H
InChIKey
SSZTVAMPFYYVAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.21
TPSA
63.32
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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
Yes
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
Yes
Synthetic Accessibility
2
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