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CAS 1429311-47-6 Rivaroxaban Related Compound (R-4-(4-(5-(Aminomethyl)-2-Oxooxazolidin-3-yl)phenyl-Morpholin-3-One HCl) molecular structure lightbox
CAS RN: 1429311-47-6

Rivaroxaban Related Compound (R-4-(4-(5-(Aminomethyl)-2-Oxooxazolidin-3-yl)phenyl-Morpholin-3-One HCl)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260405 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1429311-47-6
  • Purity/Analytical Methods: >99.0%
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1429311-47-6 / 4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;hydrochloride

Standard CAS: 1429311-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429311-47-6
Multi CAS
No
Molecular Formula
C14H18ClN3O4
Molecular Weight
327.760000
Exact Mass
327.098584
SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@H](OC3=O)CN.Cl
InChI
InChI=1S/C14H17N3O4.ClH/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;/h1-4,12H,5-9,15H2;1H/t12-;/m1./s1
InChIKey
ITMQDYQHNKXERQ-UTONKHPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.53
TPSA
85.1

LogP / Solubility

WLOGP
0.76
MLOGP
0.68
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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