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CAS 851895-20-0 (4-ethynylphenyl)(morpholino)methanone molecular structure lightbox
CAS RN: 851895-20-0

(4-ethynylphenyl)(morpholino)methanone

  • Product code: SSC-193413
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 851895-20-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

851895-20-0 / (4-ethynylphenyl)-morpholin-4-ylmethanone

Standard CAS: 851895-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851895-20-0
Multi CAS
No
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
InChI
InChI=1S/C13H13NO2/c1-2-11-3-5-12(6-4-11)13(15)14-7-9-16-10-8-14/h1,3-6H,7-10H2
InChIKey
YQKWBFZGLGMZCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.1
TPSA
29.54

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
1.3
Consensus LogP
1.15
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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