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CAS 118474-44-5 4,5-Dimethyl-1H-imidazole-2-carboxaldehyde molecular structure lightbox
CAS RN: 118474-44-5

4,5-Dimethyl-1H-imidazole-2-carboxaldehyde

  • Product code: SSC-018242
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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: 1g
  • Available purity: ≥95%
  • 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 118474-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

118474-44-5 / 4,5-dimethyl-1H-imidazole-2-carbaldehyde

4,5-dimethyl-1H-imidazole-2-carbaldehyde | DTXSID10505899 | RefChem:285500

Standard CAS: 118474-44-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118474-44-5
Multi CAS
No
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
SMILES
CC1=C(N=C(N1)C=O)C
InChI
InChI=1S/C6H8N2O/c1-4-5(2)8-6(3-9)7-4/h3H,1-2H3,(H,7,8)
InChIKey
BOXPJRBSLSQXKA-UHFFFAOYSA-N
Synonyms
4,5-dimethyl-1H-imidazole-2-carbaldehyde DTXSID10505899 RefChem:285500 DTXCID80456708 808-398-5

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.45
TPSA
45.75

LogP / Solubility

WLOGP
0.84
MLOGP
0.73
XLogP3
0.7
Consensus LogP
0.76
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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