CAS RN: 1038817-56-9
3-Chloro-a-(Boc-amino)-4-fluorobenzeneacetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250203 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1038817-56-9
- Purity/Analytical Methods: >99.0%
1038817-56-9 / 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
2-{[(tert-butoxy)carbonyl]amino}-2-(3-chloro-4-fluorophenyl)acetic acid | 2-(((Tert-butoxy)carbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid | 2-[[(tert-Butoxy)carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid
Basic Information
CAS
1038817-56-9
Multi CAS
No
Molecular Formula
C13H15ClFNO4
Molecular Weight
303.710000
Exact Mass
303.067364
SMILES
CC(C)(C)OC(=O)NC(C1=CC(=C(C=C1)F)Cl)C(=O)O
InChI
InChI=1S/C13H15ClFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-9(15)8(14)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey
FGKFRJIBXJOTLF-UHFFFAOYSA-N
Synonyms
2-{[(tert-butoxy)carbonyl]amino}-2-(3-chloro-4-fluorophenyl)acetic acid
2-(((Tert-butoxy)carbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid
2-[[(tert-Butoxy)carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid
RefChem:447042
899-911-1
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.16
TPSA
75.63
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
- CAS RN: 1038827-60-9
- Product Code: SSC-005531
-
6-Fluoroimidazo[1,2-a]pyridine-2-methanol
- CAS RN: 1038827-63-2
- Product Code: starshine_CAS1038827-63-2
- Purity/Analytical method: >99.0%
-
5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-2-carbaldehyde
- CAS RN: 1038827-93-8
- Product Code: SSC-005532
-
ethyl 3-methylH-imidazo[1,2-a]pyridine-2-carboxylate
- CAS RN: 1038828-20-4
- Product Code: starshine_CAS1038828-20-4
- Purity/Analytical method: >99.0%
-
5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
- CAS RN: 1038828-32-8
- Product Code: SSC-005533
-
3-(2,5-Dimethylphenyl)-1H-pyrazole-5-carboxylic acid
- CAS RN: 1038829-40-1
- Product Code: SSC-005535
![CAS 1038827-63-2 6-Fluoroimidazo[1,2-a]pyridine-2-methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1038827-63-2.gif)
![CAS 1038827-93-8 5,6,7,8-Tetrahydroimidazo[1,2-a]pyridine-2-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1038827-93-8.gif)
![CAS 1038828-20-4 ethyl 3-methylH-imidazo[1,2-a]pyridine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1038828-20-4.gif)
