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CAS 1805-67-0 5-METHYLISOPHTHALALDEHYDE molecular structure lightbox
CAS RN: 1805-67-0

5-METHYLISOPHTHALALDEHYDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1805-67-0
  • Purity/Analytical Methods: >99.0%
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1805-67-0 / 5-methylbenzene-1,3-dicarbaldehyde

Standard CAS: 1805-67-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1805-67-0
Multi CAS
No
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
SMILES
CC1=CC(=CC(=C1)C=O)C=O
InChI
InChI=1S/C9H8O2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-6H,1H3
InChIKey
UWLVWAQSMOVZKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.95
TPSA
34.14

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.2
Consensus LogP
1.41
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.47

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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