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CAS 18899-64-4 1,2-BIS(PHENYLPHOSPHINO)ETHANE molecular structure lightbox
CAS RN: 18899-64-4

1,2-BIS(PHENYLPHOSPHINO)ETHANE

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  • Product code: starshine_CAS18899-64-4
  • Purity/Analytical Methods: >99.0%
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18899-64-4 / phenyl(2-phenylphosphanylethyl)phosphane

Standard CAS: 18899-64-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18899-64-4
Multi CAS
No
Molecular Formula
C14H16P2
Molecular Weight
246.220000
Exact Mass
246.072725
SMILES
C1=CC=C(C=C1)PCCPC2=CC=CC=C2
InChI
InChI=1S/C14H16P2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKey
VBXSERPGINMTDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
Molar refractivity
78.52
TPSA
0.0000

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
2.7
Consensus LogP
2.78
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

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
2.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H250 (100%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P222, P231, P233, P261, P264, P264+P265, P271, P280, P302+P335+P334, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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