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CAS 1388712-91-1 Ru-PNN catalyst molecular structure lightbox
CAS RN: 1388712-91-1

Ru-PNN catalyst

  • Product code: SSC-049005
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1388712-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

1388712-91-1 / dichlororuthenium;2-diphenylphosphanyl-N-(pyridin-2-ylmethyl)ethanamine;triphenylphosphane

Standard CAS: 1388712-91-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1388712-91-1
Multi CAS
No
Molecular Formula
C38H36Cl2N2P2Ru
Molecular Weight
754.600000
Exact Mass
754.077419
SMILES
C1=CC=C(C=C1)P(CCNCC2=CC=CC=N2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.Cl[Ru]Cl
InChI
InChI=1S/C20H21N2P.C18H15P.2ClH.Ru/c1-3-10-19(11-4-1)23(20-12-5-2-6-13-20)16-15-21-17-18-9-7-8-14-22-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h1-14,21H,15-17H2;1-15H;2*1H;/q;;;;+2/p-2
InChIKey
JFYJJNHKCBDTMZ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
36
Fraction Csp3
0.08
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
196.74
TPSA
24.92

LogP / Solubility

WLOGP
8.13
MLOGP
7.22
XLogP3
8.13
Consensus LogP
7.83
Log S (ESOL)
-9.57
Class (ESOL)
Insoluble
Log S (Ali)
-11.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (97.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (97.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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