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CAS 1093644-47-3 3-(3-(benzyloxy)propoxy)-2-hydroxybenzaldehyde molecular structure lightbox
CAS RN: 1093644-47-3

3-(3-(benzyloxy)propoxy)-2-hydroxybenzaldehyde

  • Product code: SSC-010632
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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 1093644-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1093644-47-3 / 2-hydroxy-3-(3-phenylmethoxypropoxy)benzaldehyde

3-(3-(Benzyloxy)propoxy)-2-hydroxybenzaldehyde | 3-(3-Benzyloxy-propoxy)-2-hydroxy-benzaldehyde | SCHEMBL455754

Standard CAS: 1093644-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093644-47-3
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
SMILES
C1=CC=C(C=C1)COCCCOC2=CC=CC(=C2O)C=O
InChI
InChI=1S/C17H18O4/c18-12-15-8-4-9-16(17(15)19)21-11-5-10-20-13-14-6-2-1-3-7-14/h1-4,6-9,12,19H,5,10-11,13H2
InChIKey
SOMGHOXXHSEDHP-UHFFFAOYSA-N
Synonyms
3-(3-(Benzyloxy)propoxy)-2-hydroxybenzaldehyde 3-(3-Benzyloxy-propoxy)-2-hydroxy-benzaldehyde SCHEMBL455754 SOMGHOXXHSEDHP-UHFFFAOYSA-N DA-25305

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.7
TPSA
55.76

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

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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