CAS RN: 1409999-52-5
Pinacol 5-chloro-2-neopentyl-phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250803 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP905421
1409999-52-5 / N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
Basic Information
CAS
1409999-52-5
Multi CAS
No
Molecular Formula
C17H25BClNO3
Molecular Weight
337.600000
Exact Mass
337.161602
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)Cl)NC(=O)C(C)(C)C
InChI
InChI=1S/C17H25BClNO3/c1-15(2,3)14(21)20-13-9-8-11(19)10-12(13)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3,(H,20,21)
InChIKey
XFYJYUOGOHTUJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.25
TPSA
47.56
LogP / Solubility
WLOGP
3.62
MLOGP
3.21
XLogP3
3.62
Consensus LogP
3.48
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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
No
Log Kp (skin permeation)
-2.21
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
Customers Also Viewed
-
-
5-Chloro-2-(chloromethyl)pyridine hydrochloride
- CAS RN: 124425-84-9
- Product Code: SSC-028324
-
-
-
Methyl 5-chloro-3-(chlorosulfonyl)thiophene-2-carboxylate
- CAS RN: 126910-68-7
- Product Code: SSC-034195
-
