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CAS 17158-87-1 1-(chloro-(2-Methylpropoxy)phosphoryl)oxy-2-Methyl-propane molecular structure lightbox
CAS RN: 17158-87-1

1-(chloro-(2-Methylpropoxy)phosphoryl)oxy-2-Methyl-propane

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17158-87-1
  • Purity/Analytical Methods: >99.0%
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17158-87-1 / 1-[chloro(2-methylpropoxy)phosphoryl]oxy-2-methylpropane

Standard CAS: 17158-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17158-87-1
Multi CAS
No
Molecular Formula
C8H18ClO3P
Molecular Weight
228.650000
Exact Mass
228.068209
SMILES
CC(C)COP(=O)(OCC(C)C)Cl
InChI
InChI=1S/C8H18ClO3P/c1-7(2)5-11-13(9,10)12-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
ASVKMXAZUSSGQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
55.04
TPSA
35.53

LogP / Solubility

WLOGP
3.68
MLOGP
3.24
XLogP3
2.9
Consensus LogP
3.27
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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)
-1.5

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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