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CAS 111198-09-5 [(1H-Benzotriazol-1-yl)methyl]triphenylphosphonium Chloride molecular structure lightbox
CAS RN: 111198-09-5

[(1H-Benzotriazol-1-yl)methyl]triphenylphosphonium Chloride

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Batchno.20250806 1g In stock Inquiry
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  • Product code: ICTB4486
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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111198-09-5 / benzotriazol-1-ylmethyl(triphenyl)phosphanium chloride

[(1H-Benzotriazol-1-yl)methyl]triphenylphosphonium Chloride | ((1H-Benzotriazol-1-yl)methyl)triphenylphosphonium Chloride | RefChem:389520

Standard CAS: 111198-09-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111198-09-5
Multi CAS
No
Molecular Formula
C25H21ClN3P
Molecular Weight
429.900000
Exact Mass
429.116162
SMILES
C1=CC=C(C=C1)[P+](CN2C3=CC=CC=C3N=N2)(C4=CC=CC=C4)C5=CC=CC=C5.[Cl-]
InChI
InChI=1S/C25H21N3P.ClH/c1-4-12-21(13-5-1)29(22-14-6-2-7-15-22,23-16-8-3-9-17-23)20-28-25-19-11-10-18-24(25)26-27-28;/h1-19H,20H2;1H/q+1;/p-1
InChIKey
YEEGDMCFIRPFRB-UHFFFAOYSA-M
Synonyms
[(1H-Benzotriazol-1-yl)methyl]triphenylphosphonium Chloride ((1H-Benzotriazol-1-yl)methyl)triphenylphosphonium Chloride RefChem:389520 807-951-8 MFCD00960175

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
27
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
122.68
TPSA
30.71

LogP / Solubility

WLOGP
1.39
MLOGP
1.25
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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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