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CAS 13750-62-4 1-Benzyl-2-methylimidazole molecular structure lightbox
CAS RN: 13750-62-4

1-Benzyl-2-methylimidazole

  • Product code: SSC-047131
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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: 100g
  • Available purity: 90%
  • 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 13750-62-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g 90% 0 Out of Stock Shenzhen Inquiry

13750-62-4 / 1-benzyl-2-methylimidazole

Standard CAS: 13750-62-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13750-62-4
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
CC1=NC=CN1CC2=CC=CC=C2
InChI
InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey
FBHPRUXJQNWTEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.51
TPSA
17.82

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

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 Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (15%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (77.6%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (99.1%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (25.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (73.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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