CAS RN: 104-31-4
Benzonatate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS104-31-4
- Purity/Analytical Methods: >99.0%
104-31-4 / 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
Benzonatate | Benzononatine | Tessalon
Basic Information
CAS
104-31-4
Multi CAS
Yes
Molecular Formula
C30H53NO11
Molecular Weight
603.700000
Exact Mass
603.361862
SMILES
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChI
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
InChIKey
MAFMQEKGGFWBAB-UHFFFAOYSA-N
Synonyms
Benzonatate
Benzononatine
Tessalon
Benzonatatum
Benzonatato
Physical Properties
Physical Description
Liquid
Appearance
Colorless to faintly yellow oil
State
Liquid
Storage Conditions
Store in tight, light-resistant container as defined in the USP-NF. This material should be handled and stored per label instructions to ensure product integrity.
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
32
H-bond acceptors
12
H-bond donors
1
Molar refractivity
158.55
TPSA
121.4
LogP / Solubility
WLOGP
2.83
MLOGP
2.54
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1044-89-9 (8R,9S,10R,13S,14S)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2-[1,3]dioxolan]-3(2H)-one(WXG00896) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1044-89-9.gif)
