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CAS 1447569-77-8 Tris(1,3-dichloro-2-propyl) Phosphate-d15 molecular structure lightbox
CAS RN: 1447569-77-8

Tris(1,3-dichloro-2-propyl) Phosphate-d15

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Batchno.20250427 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1447569-77-8
  • Purity/Analytical Methods: >99.0%
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1447569-77-8 / tris(1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-yl) phosphate

Standard CAS: 1447569-77-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1447569-77-8
Multi CAS
No
Molecular Formula
C9H15Cl6O4P
Molecular Weight
446.000000
Exact Mass
444.975113
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])Cl)OP(=O)(OC([2H])(C([2H])([2H])Cl)C([2H])([2H])Cl)OC([2H])(C([2H])([2H])Cl)C([2H])([2H])Cl)Cl
InChI
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D,9D
InChIKey
ASLWPAWFJZFCKF-BXSQCBKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
86.55
TPSA
44.76

LogP / Solubility

WLOGP
4.68
MLOGP
4.15
XLogP3
3.3
Consensus LogP
4.04
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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