CAS RN: 223595-13-9
(R)-methyl 5-bromo-2-(1-pivalamidoethyl)benzoate
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.20260407 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS223595-13-9
- Purity/Analytical Methods: >99.0%
223595-13-9 / methyl 5-bromo-2-[(1R)-1-(2,2-dimethylpropanoylamino)ethyl]benzoate
Basic Information
CAS
223595-13-9
Multi CAS
No
Molecular Formula
C15H20BrNO3
Molecular Weight
342.230000
Exact Mass
341.062660
SMILES
C[C@H](C1=C(C=C(C=C1)Br)C(=O)OC)NC(=O)C(C)(C)C
InChI
InChI=1S/C15H20BrNO3/c1-9(17-14(19)15(2,3)4)11-7-6-10(16)8-12(11)13(18)20-5/h6-9H,1-5H3,(H,17,19)/t9-/m1/s1
InChIKey
PTJIQQJRWUHZGN-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.49
TPSA
55.4
LogP / Solubility
WLOGP
3.46
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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
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