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CAS 111759-27-4 [1,1′:4′,1”-Terphenyl]-4,4”-dicarboxaldehyde, 2′,5′-dimethoxy- molecular structure lightbox
CAS RN: 111759-27-4

[1,1′:4′,1”-Terphenyl]-4,4”-dicarboxaldehyde, 2′,5′-dimethoxy-

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Batchno.20250513 100mg In stock Shanghai, Shenzhen Inquiry
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  • Product code: starshine_CAS111759-27-4
  • Purity/Analytical Methods: >99.0%
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111759-27-4 / 4-[4-(4-formylphenyl)-2,5-dimethoxyphenyl]benzaldehyde

2',5'-dimethoxy-[1,1':4',1''-terphenyl]-4,4''-dicarbaldehyde | [1,1':4',1''-Terphenyl]-4,4''-dicarboxaldehyde, 2',5'-dimethoxy- | YSZC428

Standard CAS: 111759-27-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111759-27-4
Multi CAS
Yes
Molecular Formula
C22H18O4
Molecular Weight
346.400000
Exact Mass
346.120509
SMILES
COC1=CC(=C(C=C1C2=CC=C(C=C2)C=O)OC)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C22H18O4/c1-25-21-11-20(18-9-5-16(14-24)6-10-18)22(26-2)12-19(21)17-7-3-15(13-23)4-8-17/h3-14H,1-2H3
InChIKey
KWQZYZSJYJLLBI-UHFFFAOYSA-N
Synonyms
2',5'-dimethoxy-[1,1':4',1''-terphenyl]-4,4''-dicarbaldehyde [1,1':4',1''-Terphenyl]-4,4''-dicarboxaldehyde, 2',5'-dimethoxy- YSZC428 SCHEMBL24663368 MFCD32667014

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
101.19
TPSA
52.6

LogP / Solubility

WLOGP
4.66
MLOGP
4.12
XLogP3
4
Consensus LogP
4.26
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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