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CAS 865998-45-4 ethyl 1-benzyl-1H-iMidazole-2-carboxylate molecular structure lightbox
CAS RN: 865998-45-4

ethyl 1-benzyl-1H-iMidazole-2-carboxylate

  • Product code: SSC-195774
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 865998-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
5g ≥95% 1 In Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

865998-45-4 / ethyl 1-benzylimidazole-2-carboxylate

Standard CAS: 865998-45-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
865998-45-4
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
CCOC(=O)C1=NC=CN1CC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-2-17-13(16)12-14-8-9-15(12)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKey
IKHCKQVOPBTOEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
63.73
TPSA
44.12

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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 (100%): 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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