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CAS 14167-20-5 N,N’-BIS(SALICYLIDENE)ETHYLENEDIAMINONICKEL(II) molecular structure lightbox
CAS RN: 14167-20-5

N,N’-BIS(SALICYLIDENE)ETHYLENEDIAMINONICKEL(II)

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Batchno.20260412 5g / 10g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS14167-20-5
  • Purity/Analytical Methods: >99.0%
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14167-20-5 / 2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;nickel

Standard CAS: 14167-20-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14167-20-5
Multi CAS
No
Molecular Formula
C16H16N2NiO2
Molecular Weight
327.000000
Exact Mass
326.056519
SMILES
C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2O)O.[Ni]
InChI
InChI=1S/C16H16N2O2.Ni/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,19-20H,9-10H2;
InChIKey
JBEGXWSLDJCTQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.14
TPSA
65.18

LogP / Solubility

WLOGP
2.63
MLOGP
2.33
XLogP3
2.63
Consensus LogP
2.53
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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