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CAS 18819-89-1 TETRABUTYLAMMONIUM BENZOATE molecular structure lightbox
CAS RN: 18819-89-1

TETRABUTYLAMMONIUM BENZOATE

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250906 100mg In stock Shanghai Inquiry
Batchno.20250619 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Chongqing Inquiry
Batchno.20251025 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260302 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260226 25g In stock Shanghai Inquiry
Batchno.20250503 5g In stock Shanghai, Chengdu Inquiry
  • Product code: starshine_CAS18819-89-1
  • Purity/Analytical Methods: >99.0%
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18819-89-1 / tetrabutylazanium benzoate

Standard CAS: 18819-89-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18819-89-1
Multi CAS
No
Molecular Formula
C23H41NO2
Molecular Weight
363.600000
Exact Mass
363.313730
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.C1=CC=C(C=C1)C(=O)[O-]
InChI
InChI=1S/C16H36N.C7H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
InChIKey
WGYONVRJGWHMKV-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
13
H-bond acceptors
2
Molar refractivity
110.13
TPSA
40.13

LogP / Solubility

WLOGP
5.05
MLOGP
4.47
XLogP3
5.05
Consensus LogP
4.86
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
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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