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CAS 127611-39-6 (3-Azidopropyl)triphenylphosphoniuM BroMide molecular structure lightbox
CAS RN: 127611-39-6

(3-Azidopropyl)triphenylphosphoniuM BroMide

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Batchno.20250922 250mg Out of stock Inquiry
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  • Product code: starshine_CAS127611-39-6
  • Purity/Analytical Methods: >99.0%
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127611-39-6 / 3-azidopropyl(triphenyl)phosphanium bromide

Standard CAS: 127611-39-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127611-39-6
Multi CAS
No
Molecular Formula
C21H21BrN3P
Molecular Weight
426.300000
Exact Mass
425.065650
SMILES
C1=CC=C(C=C1)[P+](CCCN=[N+]=[N-])(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C21H21N3P.BrH/c22-24-23-17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1
InChIKey
XOSIAOCZDOUXLK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
108.65
TPSA
48.76

LogP / Solubility

WLOGP
1.68
MLOGP
1.51
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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