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CAS 81157-83-7 1,2-Bis(phenyl(o-tolyl)phosphanyl)ethane molecular structure lightbox
CAS RN: 81157-83-7

1,2-Bis(phenyl(o-tolyl)phosphanyl)ethane

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Batchno.20260426 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
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81157-83-7 / (2-methylphenyl)-[2-[(2-methylphenyl)-phenylphosphanyl]ethyl]-phenylphosphane

1,2-Bis(phenyl(o-tolyl)phosphanyl)ethane | (R,R)-o-Tolyl-DIPAMP | (S,S)-o-Tolyl-DIPAMP

Standard CAS: 81157-83-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
81157-83-7
Multi CAS
No
Molecular Formula
C28H28P2
Molecular Weight
426.500000
Exact Mass
426.166625
SMILES
CC1=CC=CC=C1P(CCP(C2=CC=CC=C2)C3=CC=CC=C3C)C4=CC=CC=C4
InChI
InChI=1S/C28H28P2/c1-23-13-9-11-19-27(23)29(25-15-5-3-6-16-25)21-22-30(26-17-7-4-8-18-26)28-20-12-10-14-24(28)2/h3-20H,21-22H2,1-2H3
InChIKey
RCMMGTSPHFJVET-UHFFFAOYSA-N
Synonyms
1,2-Bis(phenyl(o-tolyl)phosphanyl)ethane (R,R)-o-Tolyl-DIPAMP (S,S)-o-Tolyl-DIPAMP (R,R)-1,2-Bis[(2-methylphenyl)(phenyl)phosphino]ethane SCHEMBL4885181

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
7
Molar refractivity
137.35
TPSA
0.0000

LogP / Solubility

WLOGP
5.87
MLOGP
5.19
XLogP3
6.6
Consensus LogP
5.89
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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