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CAS 1003309-09-8 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one molecular structure lightbox
CAS RN: 1003309-09-8

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

  • Product code: SSC-000838
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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: >95%
  • Inventory rows with stock: 8
  • 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 1003309-09-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Beijing Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g -- 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry
1g -- 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g -- 1 In Stock Beijing Inquiry
5g >95% 1 In Stock Hong Kong Inquiry

1003309-09-8 / 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

4-(2-Oxo-1-pyrrolidinyl)phenylboronic Acid Pinacol Ester | RefChem:512707 | 968-848-2

Standard CAS: 1003309-09-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1003309-09-8
Multi CAS
No
Molecular Formula
C16H22BNO3
Molecular Weight
287.200000
Exact Mass
287.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCCC3=O
InChI
InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-11-5-6-14(18)19/h7-10H,5-6,11H2,1-4H3
InChIKey
YYSWCEFASKJARU-UHFFFAOYSA-N
Synonyms
4-(2-Oxo-1-pyrrolidinyl)phenylboronic Acid Pinacol Ester RefChem:512707 968-848-2 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one MFCD22415356

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
83.75
TPSA
38.77

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.97

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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