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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
2246849-87-4 / [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
Basic Information
CAS
2246849-87-4
Multi CAS
No
Molecular Formula
C11H15BClNO4
Molecular Weight
271.510000
Exact Mass
271.078266
SMILES
B(C1=C(C=CC(=C1)NC(=O)OC(C)(C)C)Cl)(O)O
InChI
InChI=1S/C11H15BClNO4/c1-11(2,3)18-10(15)14-7-4-5-9(13)8(6-7)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey
FGNSNEPLTJACPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.13
TPSA
78.79
LogP / Solubility
WLOGP
1.37
MLOGP
1.21
XLogP3
1.37
Consensus LogP
1.32
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-3.41
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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