CAS RN: 261380-16-9
BOC-D-2-(5-BROMOTHIENYL)ALANINE
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.20250129 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS261380-16-9
- Purity/Analytical Methods: >99.0%
261380-16-9 / (2R)-3-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
261380-16-9
Multi CAS
No
Molecular Formula
C12H16BrNO4S
Molecular Weight
350.230000
Exact Mass
348.998340
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(S1)Br)C(=O)O
InChI
InChI=1S/C12H16BrNO4S/c1-12(2,3)18-11(17)14-8(10(15)16)6-7-4-5-9(13)19-7/h4-5,8H,6H2,1-3H3,(H,14,17)(H,15,16)/t8-/m1/s1
InChIKey
HHNNFRCLMQFXBA-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.52
TPSA
75.63
LogP / Solubility
WLOGP
3.03
MLOGP
2.69
XLogP3
3.3
Consensus LogP
3.01
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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
Yes
Log Kp (skin permeation)
-2.7
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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![CAS 261380-31-8 (2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,5-DIFLUOROPHENYL)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/261380-31-8.gif)
