![CAS 1033804-86-2 L-Phenylalanine, 4-(2-aMino-6-chloro-4-pyriMidinyl)-N-[(1,1-diMethylethoxy)carbonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1033804-86-2.gif)
CAS RN: 1033804-86-2
L-Phenylalanine, 4-(2-aMino-6-chloro-4-pyriMidinyl)-N-[(1,1-diMethylethoxy)carbonyl]-
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.20260225 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-004890
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 |
1033804-86-2 / (2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
DTXSID50648996 | 4-(2-Amino-6-chloropyrimidin-4-yl)-N-(tert-butoxycarbonyl)-L-phenylalanine | RefChem:287064
Basic Information
CAS
1033804-86-2
Multi CAS
Yes
Molecular Formula
C18H21ClN4O4
Molecular Weight
392.800000
Exact Mass
392.125133
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)Cl)C(=O)O
InChI
InChI=1S/C18H21ClN4O4/c1-18(2,3)27-17(26)22-13(15(24)25)8-10-4-6-11(7-5-10)12-9-14(19)23-16(20)21-12/h4-7,9,13H,8H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23)/t13-/m0/s1
InChIKey
KOGJTURHFMAARC-ZDUSSCGKSA-N
Synonyms
DTXSID50648996
4-(2-Amino-6-chloropyrimidin-4-yl)-N-(tert-butoxycarbonyl)-L-phenylalanine
RefChem:287064
DTXCID40599746
(S)-3-(4-(2-Amino-6-chloropyrimidin-4-yl)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
101.39
TPSA
127.43
LogP / Solubility
WLOGP
2.9
MLOGP
2.57
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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![CAS 1033805-28-5 (2S)-2-aMino-3-[4-[2-aMino-6-[(1R)-1-[4-chloro-2-(3-Methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyriMidin-4-yl]phenyl]propanoic acid, Telotristat molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1033805-28-5.gif)
