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 | Shenzhen | Inquiry |
1218790-27-2 / tert-butyl 6-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Basic Information
CAS
1218790-27-2
Multi CAS
No
Molecular Formula
C19H25BBrNO4
Molecular Weight
422.100000
Exact Mass
421.106000
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC(=C3)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H25BBrNO4/c1-17(2,3)24-16(23)22-11-14(13-9-8-12(21)10-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey
CJPYRZSQXVXBHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
106.99
TPSA
49.69
LogP / Solubility
WLOGP
4.49
MLOGP
3.97
XLogP3
4.49
Consensus LogP
4.32
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
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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