CAS 18856-86-5 TRIMETHYL-D9-AMINE HCL molecular structure

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CAS RN: 18856-86-5

TRIMETHYL-D9-AMINE HCL

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Product code: starshine_CAS18856-86-5
Purity/Analytical Methods: >99.0%

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18856-86-5 / 1,1,1-trideuterio-N,N-bis(trideuteriomethyl)methanamine;hydrochloride

Standard CAS: 18856-86-5 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

18856-86-5

Multi CAS

Molecular Formula

C3H10ClN

Molecular Weight

104.630000

Exact Mass

104.106668

SMILES

[2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H].Cl

InChI

InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H/i1D3,2D3,3D3;

InChIKey

SZYJELPVAFJOGJ-KYRNGWDOSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

H-bond acceptors

H-bond donors

Molar refractivity

26.86

TPSA

3.24

LogP / Solubility

WLOGP

0.6

MLOGP

0.52

XLogP3

0.6

Consensus LogP

0.57

Log S (ESOL)

-0.81

Class (ESOL)

Very soluble

Log S (Ali)

-0.78

Class (Ali)

Very soluble

Log S (SILICOS-IT)

-0.78

Class (SILICOS-IT)

Very 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)

-2.88

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

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 (97.4%): 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