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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1272756-19-0 / methyl 2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate
Basic Information
CAS
1272756-19-0
Multi CAS
No
Molecular Formula
C13H16BrNO6S
Molecular Weight
394.240000
Exact Mass
392.988170
SMILES
CC(C)(C)OC(=O)NS(=O)(=O)C1=CC(=C(C=C1)Br)C(=O)OC
InChI
InChI=1S/C13H16BrNO6S/c1-13(2,3)21-12(17)15-22(18,19)8-5-6-10(14)9(7-8)11(16)20-4/h5-7H,1-4H3,(H,15,17)
InChIKey
FHVDCUHAGOBUQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
82.04
TPSA
98.77
LogP / Solubility
WLOGP
2.45
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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