CAS 10534-13-1 CYCLOHEXANE-1 4-DICARBONITRILE 98% MIXT& molecular structure

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CAS RN: 10534-13-1

CYCLOHEXANE-1 4-DICARBONITRILE 98% MIXT&

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Product code: starshine_CAS10534-13-1
Purity/Analytical Methods: >99.0%

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10534-13-1 / cyclohexane-1,4-dicarbonitrile

Cyclohexane-1,4-dicarbonitrile | 1,4-Cyclohexanedicarbonitrile | DTXSID00147085

Standard CAS: 10534-13-1 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10534-13-1

Multi CAS

Yes

Molecular Formula

C8H10N2

Molecular Weight

134.180000

Exact Mass

134.084398

SMILES

C1CC(CCC1C#N)C#N

InChI

InChI=1S/C8H10N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-4H2

InChIKey

MGWYSXZGBRHJNE-UHFFFAOYSA-N

Synonyms

Cyclohexane-1,4-dicarbonitrile 1,4-Cyclohexanedicarbonitrile DTXSID00147085 RefChem:1053237 DTXCID7069576

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.75

H-bond acceptors

Molar refractivity

36.67

TPSA

47.58

LogP / Solubility

WLOGP

1.84

MLOGP

1.61

XLogP3

0.9

Consensus LogP

1.45

Log S (ESOL)

-1.83

Class (ESOL)

Soluble

Log S (Ali)

-1.99

Class (Ali)

Soluble

Log S (SILICOS-IT)

-2.06

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.23

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

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] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501