CAS RN: 1523617-93-7
Methyl 2-aMino-2-(4-broMophenyl)-4-Methylpentanoate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1523617-93-7
- Purity/Analytical Methods: >99.0%
1523617-93-7 / methyl 2-amino-2-(4-bromophenyl)-4-methylpentanoate
Basic Information
CAS
1523617-93-7
Multi CAS
No
Molecular Formula
C13H18BrNO2
Molecular Weight
300.190000
Exact Mass
299.052090
SMILES
CC(C)CC(C1=CC=C(C=C1)Br)(C(=O)OC)N
InChI
InChI=1S/C13H18BrNO2/c1-9(2)8-13(15,12(16)17-3)10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
InChIKey
HUKNKAOBWMIUIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.48
TPSA
52.32
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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