![CAS 2703752-57-0 Imidodicarbonic acid, 2-[(3-bromo-6-chloro-2-pyridinyl)methyl]-, 1,3-bis(1,1-dimethylethyl) ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2703752-57-0.gif)
CAS RN: 2703752-57-0
Imidodicarbonic acid, 2-[(3-bromo-6-chloro-2-pyridinyl)methyl]-, 1,3-bis(1,1-dimethylethyl) ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250401 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2703752-57-0
- Purity/Analytical Methods: >99.0%
2703752-57-0 / tert-butyl N-[(3-bromo-6-chloro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
Basic Information
CAS
2703752-57-0
Multi CAS
No
Molecular Formula
C16H22BrClN2O4
Molecular Weight
421.700000
Exact Mass
420.045150
SMILES
CC(C)(C)OC(=O)N(CC1=C(C=CC(=N1)Cl)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H22BrClN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-11-10(17)7-8-12(18)19-11/h7-8H,9H2,1-6H3
InChIKey
WNTXDHRRMLKDLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
94.96
TPSA
68.73
LogP / Solubility
WLOGP
5.17
MLOGP
4.58
XLogP3
4.4
Consensus LogP
4.72
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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