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: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.1g | >97% | 1 In Stock | Beijing | Inquiry |
| 0.25g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 1 In Stock | Beijing | Inquiry |
| 1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 1 In Stock | Beijing | Inquiry |
1098972-51-0 / tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate
(Z)-tert-Butyl (4-bromo-3-fluorobut-2-en-1-yl)carbamate | tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate | tert-Butyl (Z)-(4-Bromo-3-fluorobut-2-en-1yl)carbamate
Basic Information
CAS
1098972-51-0
Multi CAS
Yes
Molecular Formula
C9H15BrFNO2
Molecular Weight
268.120000
Exact Mass
267.027020
SMILES
CC(C)(C)OC(=O)NC/C=C(/CBr)\F
InChI
InChI=1S/C9H15BrFNO2/c1-9(2,3)14-8(13)12-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4-
InChIKey
CVDGIEIMXIVMAS-DAXSKMNVSA-N
Synonyms
(Z)-tert-Butyl (4-bromo-3-fluorobut-2-en-1-yl)carbamate
tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate
tert-Butyl (Z)-(4-Bromo-3-fluorobut-2-en-1yl)carbamate
MFCD29492572
tert-butyl (Z)-(4-bromo-3-fluorobut-2-en-1-yl)carbamate
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.22
TPSA
38.33
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
1.9
Consensus LogP
2.37
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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