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CAS 1008788-39-3 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen (4′-amino-[1,1′-biphenyl]-4-yl)boronate molecular structure lightbox
CAS RN: 1008788-39-3

3-hydroxy-2,3-dimethylbutan-2-yl hydrogen (4′-amino-[1,1′-biphenyl]-4-yl)boronate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260102 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-001623
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1008788-39-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1008788-39-3 / 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-amine | 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen (4'-amino-[1,1'-biphenyl]-4-yl)boronate | MFCD18447539

Standard CAS: 1008788-39-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1008788-39-3
Multi CAS
Yes
Molecular Formula
C18H22BNO2
Molecular Weight
295.200000
Exact Mass
295.174359
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H22BNO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-12H,20H2,1-4H3
InChIKey
HZSLYTIJPCTBQG-UHFFFAOYSA-N
Synonyms
4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-amine 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen (4'-amino-[1,1'-biphenyl]-4-yl)boronate MFCD18447539 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline BS-47931

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.01
TPSA
44.48

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
3.24
Consensus LogP
3.11
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

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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