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CAS 1115084-83-7 1-[(2-Propynyloxy)methyl]pyrene molecular structure lightbox
CAS RN: 1115084-83-7

1-[(2-Propynyloxy)methyl]pyrene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260510 20mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTP2226
  • Purity/Analytical Methods: >98.0%(GC)
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1115084-83-7 / 1-(prop-2-ynoxymethyl)pyrene

[1,1'-Binaphthalen]-2-ol | 1-(1-Naphthyl)-2-naphthol | MV93Q60HMS

Standard CAS: 1115084-83-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1115084-83-7
Multi CAS
Yes
Molecular Formula
C20H14O
Molecular Weight
270.300000
Exact Mass
270.104465
SMILES
C#CCOCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C20H14O/c1-2-12-21-13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h1,3-11H,12-13H2
InChIKey
PHLBHJYVJNAPAY-UHFFFAOYSA-N
Synonyms
[1,1'-Binaphthalen]-2-ol 1-(1-Naphthyl)-2-naphthol MV93Q60HMS (1,1'-Binaphthalen)-2-ol UNII-MV93Q60HMS

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
88.64
TPSA
9.23

LogP / Solubility

WLOGP
4.73
MLOGP
4.17
XLogP3
4.8
Consensus LogP
4.57
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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