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CAS 72578-71-3 3-(2-Chloroactyl)-2-[(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide molecular structure lightbox
CAS RN: 72578-71-3

3-(2-Chloroactyl)-2-[(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS72578-71-3
  • Purity/Analytical Methods: >99.0%
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72578-71-3 / 2-chloro-1-[2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]ethanone

Standard CAS: 72578-71-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72578-71-3
Multi CAS
Yes
Molecular Formula
C7H13CL2N2O3P
Molecular Weight
275.070000
Exact Mass
274.004085
InChI
InChI=1S/C7H13Cl2N2O3P/c8-2-3-10-15(13)11(7(12)6-9)4-1-5-14-15/h1-6H2,(H,10,13)
InChIKey
KJRISYCCYWZCOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.33
TPSA
58.64

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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