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CAS 126949-60-8 Bis(N-2,6-diisopropylaniline)dimethoxyethane molybdenum dichloride molecular structure lightbox
CAS RN: 126949-60-8

Bis(N-2,6-diisopropylaniline)dimethoxyethane molybdenum dichloride

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  • Product code: starshine_CAS126949-60-8
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126949-60-8 / dichloro-bis[[2,6-di(propan-2-yl)phenyl]imino]molybdenum;1,2-dimethoxyethane

Standard CAS: 126949-60-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126949-60-8
Multi CAS
No
Molecular Formula
C28H44Cl2MoN2O2
Molecular Weight
607.500000
Exact Mass
608.183388
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N=[Mo](=NC2=C(C=CC=C2C(C)C)C(C)C)(Cl)Cl.COCCOC
InChI
InChI=1S/2C12H17N.C4H10O2.2ClH.Mo/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-5-3-4-6-2;;;/h2*5-9H,1-4H3;3-4H2,1-2H3;2*1H;/q;;;;;+2/p-2
InChIKey
HYZBNVVVUKPSEN-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
148.87
TPSA
43.18

LogP / Solubility

WLOGP
10.25
MLOGP
9.07
XLogP3
10.25
Consensus LogP
9.86
Log S (ESOL)
-9.72
Class (ESOL)
Insoluble
Log S (Ali)
-11.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.2
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)
0.85

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
2.5

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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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