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CAS 179942-45-1 6-T-BUTYLDIMETHYSILYLOXY-2-NAPHTHALENEBORONIC ACID molecular structure lightbox
CAS RN: 179942-45-1

6-T-BUTYLDIMETHYSILYLOXY-2-NAPHTHALENEBORONIC ACID

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 10g In stock Shanghai Inquiry
Batchno.20260527 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250309 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250422 5g In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS179942-45-1
  • Purity/Analytical Methods: >99.0%
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179942-45-1 / [6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]boronic acid

Standard CAS: 179942-45-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179942-45-1
Multi CAS
No
Molecular Formula
C16H23BO3Si
Molecular Weight
302.200000
Exact Mass
302.150951
SMILES
B(C1=CC2=C(C=C1)C=C(C=C2)O[Si](C)(C)C(C)(C)C)(O)O
InChI
InChI=1S/C16H23BO3Si/c1-16(2,3)21(4,5)20-15-9-7-12-10-14(17(18)19)8-6-13(12)11-15/h6-11,18-19H,1-5H3
InChIKey
QJXUSWJSQVIBCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
91.6
TPSA
49.69

LogP / Solubility

WLOGP
2.9
MLOGP
2.57
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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