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CAS 168280-46-4 (1α,3α,5α)-1,3,5-Cyclohexanetricarbonitrile molecular structure lightbox
CAS RN: 168280-46-4

(1α,3α,5α)-1,3,5-Cyclohexanetricarbonitrile

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  • Product code: ICTC1967
  • Purity/Analytical Methods: >98.0%(GC)
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168280-46-4 / cyclohexane-1,3,5-tricarbonitrile

Standard CAS: 168280-46-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
168280-46-4
Multi CAS
No
Molecular Formula
C9H9N3
Molecular Weight
159.190000
Exact Mass
159.079647
SMILES
C1C(CC(CC1C#N)C#N)C#N
InChI
InChI=1S/C9H9N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h7-9H,1-3H2
InChIKey
VMUOSHREZKXCIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
H-bond acceptors
3
Molar refractivity
41.16
TPSA
71.37

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
0.2
Consensus LogP
1.06
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

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