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CAS 4049-39-2 3-HYDROXY-4-BENZYLOXY BENZALDEHYDE molecular structure lightbox
CAS RN: 4049-39-2

3-HYDROXY-4-BENZYLOXY BENZALDEHYDE

  • Product code: SSC-148672
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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: 5g
  • 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 4049-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

4049-39-2 / 3-hydroxy-4-phenylmethoxybenzaldehyde

Standard CAS: 4049-39-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4049-39-2
Multi CAS
Yes
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
InChI
InChI=1S/C14H12O3/c15-9-12-6-7-14(13(16)8-12)17-10-11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKey
HUNGEAFDVLSPAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.27
TPSA
46.53

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.14

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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