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CAS 77001-50-4 4′-AMINO-5′-NITROBENZO-15-CROWN-5 molecular structure lightbox
CAS RN: 77001-50-4

4′-AMINO-5′-NITROBENZO-15-CROWN-5

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250105 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINA907582
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77001-50-4 / 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

Standard CAS: 77001-50-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77001-50-4
Multi CAS
No
Molecular Formula
C14H20N2O7
Molecular Weight
328.320000
Exact Mass
328.127051
InChI
InChI=1S/C14H20N2O7/c15-11-9-13-14(10-12(11)16(17)18)23-8-6-21-4-2-19-1-3-20-5-7-22-13/h9-10H,1-8,15H2
InChIKey
PSFJQUGCUJJHIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
1
Molar refractivity
80.96
TPSA
115.31

LogP / Solubility

WLOGP
1
MLOGP
0.89
XLogP3
0.9
Consensus LogP
0.93
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.01

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

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