Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1262834-57-0 / tert-butyl 3-bromo-5-fluorobenzoate
Basic Information
CAS
1262834-57-0
Multi CAS
No
Molecular Formula
C11H12BrFO2
Molecular Weight
275.110000
Exact Mass
274.000470
SMILES
CC(C)(C)OC(=O)C1=CC(=CC(=C1)Br)F
InChI
InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-4-8(12)6-9(13)5-7/h4-6H,1-3H3
InChIKey
GZWYCQKQGVXHNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.27
TPSA
26.3
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.6
Consensus LogP
3.42
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1262857-73-7 2-Pyridinecarboxamide, N-[3-[(3R,6R)-5-amino-3,6-dihydro-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1262857-73-7.gif)