[email protected]
CAS 1073371-81-9 2-BENZYLOXY-3-(4,4,5,5-TETRAMETHYL-[1,3,2]-DIOXABOROLAN-2-YL)PYRIDINE molecular structure lightbox
CAS RN: 1073371-81-9

2-BENZYLOXY-3-(4,4,5,5-TETRAMETHYL-[1,3,2]-DIOXABOROLAN-2-YL)PYRIDINE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1073371-81-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1073371-81-9 / 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(Benzyloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | 2-BENZYLOXYPYRIDINE-3-BORONIC ACID PINACOL ESTER | 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 1073371-81-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073371-81-9
Multi CAS
No
Molecular Formula
C18H22BNO3
Molecular Weight
311.200000
Exact Mass
311.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-11-8-12-20-16(15)21-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKey
IFMSDMPTVPMGOP-UHFFFAOYSA-N
Synonyms
2-(Benzyloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine 2-BENZYLOXYPYRIDINE-3-BORONIC ACID PINACOL ESTER 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine MFCD06798265 2-Benzyloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.73
TPSA
40.58

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
2.96
Consensus LogP
2.85
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-2.52

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

Customers Also Viewed

Get In Touch

Contact Us