CAS RN: 1073354-10-5
2-(TERT-BUTYLCARBONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER
- Product code: SSC-008902
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1073354-10-5 / 2,2-dimethyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
2,2-dimethyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide | N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pivalamide | 2-(TERT-BUTYLCARBONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER
Basic Information
CAS
1073354-10-5
Multi CAS
Yes
Molecular Formula
C17H26BNO3
Molecular Weight
303.200000
Exact Mass
303.200574
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)C(C)(C)C
InChI
InChI=1S/C17H26BNO3/c1-15(2,3)14(20)19-13-11-9-8-10-12(13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
InChIKey
RRMWKQYLEOBFNW-UHFFFAOYSA-N
Synonyms
2,2-dimethyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pivalamide
2-(TERT-BUTYLCARBONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER
2-(Tert-butylcarbonylamino)phenylboronic acid pinacol ester
MFCD05663849
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.24
TPSA
47.56
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
2.97
Consensus LogP
2.86
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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