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CAS 5987-82-6 Benoxinate Hydrochloride molecular structure lightbox
CAS RN: 5987-82-6

Benoxinate Hydrochloride

  • Product code: SSC-168440
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5987-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

5987-82-6 / 2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium chloride

Standard CAS: 5987-82-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5987-82-6
Multi CAS
Yes
Molecular Formula
C17H29CLN2O3
Molecular Weight
344.900000
Exact Mass
344.186671
InChI
InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
InChIKey
PRGUDWLMFLCODA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.45
TPSA
65.99

LogP / Solubility

WLOGP
-1.47
MLOGP
-1.27
XLogP3
-1.47
Consensus LogP
-1.4
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.87

Drug-likeness / Medicinal Chemistry

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

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