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CAS 126531-26-8 4′-Aminodibenzo-18-crown-6 molecular structure lightbox
CAS RN: 126531-26-8

4′-Aminodibenzo-18-crown-6

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250827 100mg In stock Shanghai, Shandong Inquiry
Batchno.20250721 100mg In stock Shanghai Inquiry
Batchno.20251128 1g Out of stock Inquiry
Batchno.20250426 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251119 500mg In stock Shandong Inquiry
  • Product code: LINA908267
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126531-26-8 / 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine

Standard CAS: 126531-26-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126531-26-8
Multi CAS
No
Molecular Formula
C20H25NO6
Molecular Weight
375.400000
Exact Mass
375.168188
SMILES
C1COC2=C(C=C(C=C2)N)OCCOCCOC3=CC=CC=C3OCCO1
InChI
InChI=1S/C20H25NO6/c21-16-5-6-19-20(15-16)27-14-10-23-8-12-25-18-4-2-1-3-17(18)24-11-7-22-9-13-26-19/h1-6,15H,7-14,21H2
InChIKey
FFYZYAKXQMHVQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
100.91
TPSA
81.4

LogP / Solubility

WLOGP
2.53
MLOGP
2.25
XLogP3
1.5
Consensus LogP
2.09
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

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
4

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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