CAS RN: 2084138-48-5
N-(3-Bromo-4-fluorophenyl)-N’-hydroxy-2-(1-Boc-4-piperidinyl)-2-oxoacetimidamide
- Product code: SSC-097980
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 5g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2084138-48-5 / tert-butyl 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carboxylate
Basic Information
CAS
2084138-48-5
Multi CAS
No
Molecular Formula
C18H23BrFN3O4
Molecular Weight
444.300000
Exact Mass
443.085600
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)C(=NC2=CC(=C(C=C2)F)Br)NO
InChI
InChI=1S/C18H23BrFN3O4/c1-18(2,3)27-17(25)23-8-6-11(7-9-23)15(24)16(22-26)21-12-4-5-14(20)13(19)10-12/h4-5,10-11,26H,6-9H2,1-3H3,(H,21,22)
InChIKey
SRTAGQZGQRMBJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
101.66
TPSA
91.23
LogP / Solubility
WLOGP
3.81
MLOGP
3.38
XLogP3
3.5
Consensus LogP
3.56
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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