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CAS 1006061-57-9 1-(Azidomethyl)pyrene molecular structure lightbox
CAS RN: 1006061-57-9

1-(Azidomethyl)pyrene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250114 20mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA2791
  • Purity/Analytical Methods: >98.0%(HPLC)
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1006061-57-9 / 1-(azidomethyl)pyrene

1-(Azidomethyl)pyrene | 1-azidomethyl pyrene | SCHEMBL13834814

Standard CAS: 1006061-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006061-57-9
Multi CAS
No
Molecular Formula
C17H11N3
Molecular Weight
257.290000
Exact Mass
257.095297
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CN=[N+]=[N-]
InChI
InChI=1S/C17H11N3/c18-20-19-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2
InChIKey
WLKXPQFZTSRGHP-UHFFFAOYSA-N
Synonyms
1-(Azidomethyl)pyrene 1-azidomethyl pyrene SCHEMBL13834814 SCHEMBL29397021 HY-D1548

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
83
TPSA
48.76

LogP / Solubility

WLOGP
5.39
MLOGP
4.75
XLogP3
5.9
Consensus LogP
5.35
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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