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CAS 105511-08-8 5-CHLOROISOPHTHALALDEHYDE molecular structure lightbox
CAS RN: 105511-08-8

5-CHLOROISOPHTHALALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 1g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS105511-08-8
  • Purity/Analytical Methods: >99.0%
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105511-08-8 / 5-chlorobenzene-1,3-dicarbaldehyde

5-Chloroisophthalaldehyde | 5-CHLOROBENZENE-1,3-DICARBALDEHYDE | MFCD08690088

Standard CAS: 105511-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105511-08-8
Multi CAS
No
Molecular Formula
C8H5ClO2
Molecular Weight
168.570000
Exact Mass
167.997807
SMILES
C1=C(C=C(C=C1C=O)Cl)C=O
InChI
InChI=1S/C8H5ClO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H
InChIKey
DEJPUVFMAXMJHR-UHFFFAOYSA-N
Synonyms
5-Chloroisophthalaldehyde 5-CHLOROBENZENE-1,3-DICARBALDEHYDE MFCD08690088 5-CHLORO-1,3-BENZENEDICARBOXALDEHYDE SCHEMBL3477069

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.23
TPSA
34.14

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.5
Consensus LogP
1.73
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.35

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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