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CAS 1259445-03-8 2-(pyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine molecular structure lightbox
CAS RN: 1259445-03-8

2-(pyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

  • Product code: SSC-031320
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1259445-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1259445-03-8 / 2-pyrrolidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 1259445-03-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1259445-03-8
Multi CAS
No
Molecular Formula
C15H23BN2O2
Molecular Weight
274.170000
Exact Mass
274.185258
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2)N3CCCC3
InChI
InChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-8-17-13(11-12)18-9-5-6-10-18/h7-8,11H,5-6,9-10H2,1-4H3
InChIKey
WEUKKCBMSFFKDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.4
TPSA
34.59

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.98
Consensus LogP
1.9
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] 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, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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