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CAS 224317-64-0 5-CHLORO-2-(2-PROPYNYLOXY)BENZENECARBALDEHYDE molecular structure lightbox
CAS RN: 224317-64-0

5-CHLORO-2-(2-PROPYNYLOXY)BENZENECARBALDEHYDE

  • Product code: SSC-109407
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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: ＞95%
  • 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 224317-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

224317-64-0 / 5-chloro-2-prop-2-ynoxybenzaldehyde

Standard CAS: 224317-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224317-64-0
Multi CAS
No
Molecular Formula
C10H7ClO2
Molecular Weight
194.610000
Exact Mass
194.013457
SMILES
C#CCOC1=C(C=C(C=C1)Cl)C=O
InChI
InChI=1S/C10H7ClO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6-7H,5H2
InChIKey
JPOACCUDQZMTSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.17
TPSA
26.3

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

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

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