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CAS 339310-24-6 5-PHTHALIMIDO-3-PENTYNE molecular structure lightbox
CAS RN: 339310-24-6

5-PHTHALIMIDO-3-PENTYNE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260320 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS339310-24-6
  • Purity/Analytical Methods: >99.0%
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339310-24-6 / 2-methyl-1-nitro-4-phenylbenzene

Standard CAS: 339310-24-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
339310-24-6
Multi CAS
Yes
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
InChI
InChI=1S/C13H11NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8H,2,9H2,1H3
InChIKey
YGFAGDNPORPFTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.27
TPSA
43.14

LogP / Solubility

WLOGP
3.57
MLOGP
3.14
XLogP3
3.7
Consensus LogP
3.47
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-1.49

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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