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CAS 17577-28-5 (CARBOETHOXYMETHYL)TRIPHENYLPHOSPHONIUM CHLORIDE HYDRATE molecular structure lightbox
CAS RN: 17577-28-5

(CARBOETHOXYMETHYL)TRIPHENYLPHOSPHONIUM CHLORIDE HYDRATE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 100g In stock Shanghai Inquiry
Batchno.20260121 1kg In stock Shanghai Inquiry
Batchno.20250419 25g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20250127 500g In stock Tianjin Inquiry
  • Product code: starshine_CAS17577-28-5
  • Purity/Analytical Methods: >99.0%
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17577-28-5 / (2-ethoxy-2-oxoethyl)-triphenylphosphanium chloride

Standard CAS: 17577-28-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17577-28-5
Multi CAS
No
Molecular Formula
C22H22ClO2P
Molecular Weight
384.800000
Exact Mass
384.104595
SMILES
CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]
InChI
InChI=1S/C22H22O2P.ClH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
InChIKey
DJGHVEPNEJKZBF-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
106.65
TPSA
26.3

LogP / Solubility

WLOGP
0.55
MLOGP
0.5
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-4.68

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
2.5

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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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