CAS RN: 1263142-42-2
5-BROMO-2-TERT-BUTYLOXYCARBONYLAMINO PYRIDINE-3-BORONIC ACID PINACOL ESTER
- Product code: SSC-033343
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 |
1263142-42-2 / tert-butyl N-[5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
Basic Information
CAS
1263142-42-2
Multi CAS
No
Molecular Formula
C16H24BBrN2O4
Molecular Weight
399.100000
Exact Mass
398.101250
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2NC(=O)OC(C)(C)C)Br
InChI
InChI=1S/C16H24BBrN2O4/c1-14(2,3)22-13(21)20-12-11(8-10(18)9-19-12)17-23-15(4,5)16(6,7)24-17/h8-9H,1-7H3,(H,19,20,21)
InChIKey
UGDCCOMSWYCHFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.51
TPSA
69.68
LogP / Solubility
WLOGP
3.49
MLOGP
3.1
XLogP3
3.49
Consensus LogP
3.36
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
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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