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CAS 13750-81-7 1-Methylimidazole-2-carboxaldehyde molecular structure lightbox
CAS RN: 13750-81-7

1-Methylimidazole-2-carboxaldehyde

  • Product code: SSC-047135
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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, 5g, 10g, 25g
  • 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 13750-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

13750-81-7 / 1-methylimidazole-2-carbaldehyde

Standard CAS: 13750-81-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13750-81-7
Multi CAS
No
Molecular Formula
C5H6N2O
Molecular Weight
110.110000
Exact Mass
110.048013
SMILES
CN1C=CN=C1C=O
InChI
InChI=1S/C5H6N2O/c1-7-3-2-6-5(7)4-8/h2-4H,1H3
InChIKey
UEBFLTZXUXZPJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.6
TPSA
34.89

LogP / Solubility

WLOGP
0.23
MLOGP
0.19
XLogP3
-0.2
Consensus LogP
0.07
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
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)
-3.23

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): 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

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