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CAS 1361110-63-5 4-(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine molecular structure lightbox
CAS RN: 1361110-63-5

4-(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine

  • Product code: SSC-044978
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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: 1g, 0.25g, 0.1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 1361110-63-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 3 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
5g >95% 1 In Stock Shanghai Inquiry

1361110-63-5 / 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

Standard CAS: 1361110-63-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1361110-63-5
Multi CAS
No
Molecular Formula
C16H23BClNO3
Molecular Weight
323.600000
Exact Mass
323.145952
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N3CCOCC3)Cl
InChI
InChI=1S/C16H23BClNO3/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(13(18)11-12)19-7-9-20-10-8-19/h5-6,11H,7-10H2,1-4H3
InChIKey
SKJAWVMUHVUHMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.2
TPSA
30.93

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.48
Consensus LogP
2.38
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
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
No
Log Kp (skin permeation)
-2.94

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

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