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CAS 1799612-11-5 1-(2-(2-Chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)-4-methylpiperazine molecular structure lightbox
CAS RN: 1799612-11-5

1-(2-(2-Chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)-4-methylpiperazine

  • Product code: SSC-080315
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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
  • Available purity: ≥95%
  • 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 1799612-11-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry

1799612-11-5 / 1-[2-[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine

Standard CAS: 1799612-11-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799612-11-5
Multi CAS
No
Molecular Formula
C20H32BClN2O3
Molecular Weight
394.700000
Exact Mass
394.219451
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=C(C=C2)OCCN3CCN(CC3)C)Cl)C
InChI
InChI=1S/C20H32BClN2O3/c1-15-16(21-26-19(2,3)20(4,5)27-21)7-8-17(18(15)22)25-14-13-24-11-9-23(6)10-12-24/h7-8H,9-14H2,1-6H3
InChIKey
HMIDDRQTTOXSEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
111.34
TPSA
34.17

LogP / Solubility

WLOGP
2.57
MLOGP
2.29
XLogP3
2.57
Consensus LogP
2.48
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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