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CAS 1173022-19-9 2-METHYLIMIDAZOLE-D6 molecular structure lightbox
CAS RN: 1173022-19-9

2-METHYLIMIDAZOLE-D6

  • Product code: SSC-017164
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ＞98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1173022-19-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞98% 0 Out of Stock Shanghai Inquiry

1173022-19-9 / 1,4,5-trideuterio-2-(trideuteriomethyl)imidazole

DTXSID60732552 | 2-(~2~H_3_)Methyl(~2~H_3_)-1H-imidazolato | RefChem:254998

Standard CAS: 1173022-19-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1173022-19-9
Multi CAS
Yes
Molecular Formula
C4H6N2
Molecular Weight
88.140000
Exact Mass
88.090759
SMILES
[2H]C1=C(N(C(=N1)C([2H])([2H])[2H])[2H])[2H]
InChI
InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)/i1D3,2D,3D/hD
InChIKey
LXBGSDVWAMZHDD-RSRPWSGMSA-N
Synonyms
DTXSID60732552 2-(~2~H_3_)Methyl(~2~H_3_)-1H-imidazolato RefChem:254998 DTXCID00683296 2-Methylimidazole-d6

Computed Properties

Structural Parameters

Heavy atom count
6
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
23.32
TPSA
28.68

LogP / Solubility

WLOGP
0.72
MLOGP
0.62
XLogP3
0.2
Consensus LogP
0.51
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-2.71

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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