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CAS 121115-33-1 1,3-BIS(DI-TERT-BUTYLPHOSPHINO)PROPANE molecular structure lightbox
CAS RN: 121115-33-1

1,3-BIS(DI-TERT-BUTYLPHOSPHINO)PROPANE

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  • Product code: starshine_CAS121115-33-1
  • Purity/Analytical Methods: >99.0%
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121115-33-1 / ditert-butyl(3-ditert-butylphosphanylpropyl)phosphane

1,3-BIS(DI-TERT-BUTYLPHOSPHINO)PROPANE | DTXSID40337908 | RefChem:218088

Standard CAS: 121115-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121115-33-1
Multi CAS
No
Molecular Formula
C19H42P2
Molecular Weight
332.500000
Exact Mass
332.276175
SMILES
CC(C)(C)P(CCCP(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C19H42P2/c1-16(2,3)20(17(4,5)6)14-13-15-21(18(7,8)9)19(10,11)12/h13-15H2,1-12H3
InChIKey
FJILYPCZXWVDMD-UHFFFAOYSA-N
Synonyms
1,3-BIS(DI-TERT-BUTYLPHOSPHINO)PROPANE DTXSID40337908 RefChem:218088 DTXCID30288995 ditert-butyl(3-ditert-butylphosphanylpropyl)phosphane

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
4
Molar refractivity
107.2
TPSA
0.0000

LogP / Solubility

WLOGP
7.53
MLOGP
6.65
XLogP3
3.9
Consensus LogP
6.03
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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