CAS RN: 1884388-16-2
(2-(1-(TERT-BUTOXYCARBONYL)PIPERIDIN-4-YL)THIAZOL-5-YL)BORONIC ACID PINACOL ESTER
- Product code: SSC-087687
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1884388-16-2 / tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
Basic Information
CAS
1884388-16-2
Multi CAS
No
Molecular Formula
C19H31BN2O4S
Molecular Weight
394.300000
Exact Mass
394.209759
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(S2)C3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H31BN2O4S/c1-17(2,3)24-16(23)22-10-8-13(9-11-22)15-21-12-14(27-15)20-25-18(4,5)19(6,7)26-20/h12-13H,8-11H2,1-7H3
InChIKey
ZJQGEDBTXPLUMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
107.61
TPSA
60.89
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-2.6
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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