CAS RN: 2416231-06-4
2-AMINO-3-(3-CHLORO-2-FLUOROPHENYL)PROPANOIC ACID HYDROCHLORIDE
- Product code: SSC-118000
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 | Beijing | Inquiry |
2416231-06-4 / 2-amino-3-(3-chloro-2-fluorophenyl)propanoic acid;hydrochloride
Basic Information
CAS
2416231-06-4
Multi CAS
No
Molecular Formula
C9H10Cl2FNO2
Molecular Weight
254.080000
Exact Mass
253.007262
SMILES
C1=CC(=C(C(=C1)Cl)F)CC(C(=O)O)N.Cl
InChI
InChI=1S/C9H9ClFNO2.ClH/c10-6-3-1-2-5(8(6)11)4-7(12)9(13)14;/h1-3,7H,4,12H2,(H,13,14);1H
InChIKey
JGZMSDQRWPOPQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.97
TPSA
63.32
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
Vonoprazan Impurity U2 Fumaric acid
- CAS RN: 2416241-96-6
- Product Code: starshine_CAS2416241-96-6
- Purity/Analytical method: >99.0%
-
1-(5-(2-fluorophenyl)-1-((1,4,5,6-tetrahydropyridin-3-yl)sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine
- CAS RN: 2416241-97-7
- Product Code: starshine_CAS2416241-97-7
- Purity/Analytical method: >99.0%
-
MYF-01-37
- CAS RN: 2416417-65-5
- Product Code: starshine_CAS2416417-65-5
- Purity/Analytical method: >99.0%
-
[S(R)]-N-[(S)-[2-(Diphenylphosphino)phenyl]-1-naphthalenylmethyl]-N,2-dimethyl-2-propanesulfinamide
- CAS RN: 2416748-57-5
- Product Code: SSC-118036
-
-
Linagliptin Impurity 7
- CAS RN: 2416949-69-2
- Product Code: starshine_CAS2416949-69-2
- Purity/Analytical method: >99.0%
![CAS 2416748-57-5 [S(R)]-N-[(S)-[2-(Diphenylphosphino)phenyl]-1-naphthalenylmethyl]-N,2-dimethyl-2-propanesulfinamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB96197134.gif)
