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CAS 153933-58-5 Benzaldehyde, 2-(1,2-propadienyloxy)- (9CI) molecular structure lightbox
CAS RN: 153933-58-5

Benzaldehyde, 2-(1,2-propadienyloxy)- (9CI)

  • Product code: SSC-063313
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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 153933-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

153933-58-5 / 2-propa-1,2-dienoxybenzaldehyde

Standard CAS: 153933-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153933-58-5
Multi CAS
No
Molecular Formula
C10H8O2
Molecular Weight
160.170000
Exact Mass
160.052429
SMILES
C=C=COC1=CC=CC=C1C=O
InChI
InChI=1S/C10H8O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-8H,1H2
InChIKey
RZFBZEYPZSGMKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
46.17
TPSA
26.3

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
1.8
Consensus LogP
1.96
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.15

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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