![CAS 1620056-47-4 Carbamic acid, N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1620056-47-4.gif)
CAS RN: 1620056-47-4
Carbamic acid, N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-, 1,1-dimethylethyl ester
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.20250520 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1620056-47-4
- Purity/Analytical Methods: >99.0%
1620056-47-4 / tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
Basic Information
CAS
1620056-47-4
Multi CAS
No
Molecular Formula
C18H18Br2F2N2O2
Molecular Weight
492.200000
Exact Mass
491.968260
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)C2=C(C=CC(=N2)Br)Br
InChI
InChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)23-14(16-13(19)4-5-15(20)24-16)8-10-6-11(21)9-12(22)7-10/h4-7,9,14H,8H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKey
XKLGEKSJSJYONN-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.81
TPSA
51.22
LogP / Solubility
WLOGP
5.69
MLOGP
5.05
XLogP3
5.3
Consensus LogP
5.35
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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