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CAS 2574-25-6 Diisopropyl Phosphorochloridate molecular structure lightbox
CAS RN: 2574-25-6

Diisopropyl Phosphorochloridate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250128 1g In stock Inquiry
Batchno.20250507 5g In stock Inquiry
  • Product code: ICTD5206
  • Purity/Analytical Methods: >98.0%(GC)(T)
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2574-25-6 / 2-[chloro(propan-2-yloxy)phosphoryl]oxypropane

Standard CAS: 2574-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2574-25-6
Multi CAS
No
Molecular Formula
C6H14ClO3P
Molecular Weight
200.600000
Exact Mass
200.036909
SMILES
CC(C)OP(=O)(OC(C)C)Cl
InChI
InChI=1S/C6H14ClO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
InChIKey
GUFGWNUUDBGEGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
45.9
TPSA
35.53

LogP / Solubility

WLOGP
3.18
MLOGP
2.8
XLogP3
1.4
Consensus LogP
2.46
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-1.68

Drug-likeness / Medicinal Chemistry

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

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