[email protected]
CAS 111076-66-5 4-Aminobenzo-15-crown-5 hydrochloride molecular structure lightbox
CAS RN: 111076-66-5

4-Aminobenzo-15-crown-5 hydrochloride

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250505 100mg In stock Shanghai Inquiry
Batchno.20250717 1g In stock Shanghai Inquiry
Batchno.20260423 250mg In stock Shanghai Inquiry
Batchno.20260324 5g In stock Shanghai Inquiry
  • Product code: SSC-011949
GET A QUOTE
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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 111076-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111076-66-5 / 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine;hydrochloride

4-Aminobenzo-15-crown-5 hydrochloride | 2,3,5,6,8,9,11,12-Octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-amine hydrochloride | 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine;hydrochloride

Standard CAS: 111076-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111076-66-5
Multi CAS
Yes
Molecular Formula
C14H22ClNO5
Molecular Weight
319.780000
Exact Mass
319.118651
SMILES
C1COCCOC2=C(C=C(C=C2)N)OCCOCCO1.Cl
InChI
InChI=1S/C14H21NO5.ClH/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13;/h1-2,11H,3-10,15H2;1H
InChIKey
HZNFLCQAHYOUST-UHFFFAOYSA-N
Synonyms
4-Aminobenzo-15-crown-5 hydrochloride 2,3,5,6,8,9,11,12-Octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-amine hydrochloride 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine;hydrochloride 2,3,5,6,8,9,11,12-Octahydrobenzo[b][1,4,7,10,13]-pentaoxacyclopentadecin-15-amine hydrochloride 2,3,5,6,8,9,11,12-OCTAHYDRO-1,4,7,10,13-BENZOPENTAOXACYCLOPENTADECIN-15-AMINE HYDROCHLORIDE

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.55
TPSA
72.17

LogP / Solubility

WLOGP
1.51
MLOGP
1.34
XLogP3
1.51
Consensus LogP
1.45
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us