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CAS 78252-12-7 5-amino-2-morpholin-4-ylbenzonitrile molecular structure lightbox
CAS RN: 78252-12-7

5-amino-2-morpholin-4-ylbenzonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS78252-12-7
  • Purity/Analytical Methods: >99.0%
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78252-12-7 / 5-amino-2-morpholin-4-ylbenzonitrile

Standard CAS: 78252-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78252-12-7
Multi CAS
No
Molecular Formula
C11H13N3O
Molecular Weight
203.240000
Exact Mass
203.105862
InChI
InChI=1S/C11H13N3O/c12-8-9-7-10(13)1-2-11(9)14-3-5-15-6-4-14/h1-2,7H,3-6,13H2
InChIKey
WJUOUHSBDDDFDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.6
TPSA
62.28

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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