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CAS 1140-79-0 Anthracene-1-carbaldehyde molecular structure lightbox
CAS RN: 1140-79-0

Anthracene-1-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1140-79-0
  • Purity/Analytical Methods: >99.0%
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1140-79-0 / anthracene-1-carbaldehyde

ANTHRACENECARBOXALDEHYDE | DTXSID60185564 | RefChem:319768

Standard CAS: 1140-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1140-79-0
Multi CAS
No
Molecular Formula
C15H10O
Molecular Weight
206.240000
Exact Mass
206.073165
SMILES
C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C=O
InChI
InChI=1S/C15H10O/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H
InChIKey
XJDFBLQCLSBCGQ-UHFFFAOYSA-N
Synonyms
ANTHRACENECARBOXALDEHYDE DTXSID60185564 RefChem:319768 DTXCID00108055 anthracene-1-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
66.84
TPSA
17.07

LogP / Solubility

WLOGP
3.81
MLOGP
3.35
XLogP3
3.8
Consensus LogP
3.65
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

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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