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CAS 180000-91-3 1-BENZYL-1H-BENZOIMIDAZOLE-2-CARBALDEHYDE molecular structure lightbox
CAS RN: 180000-91-3

1-BENZYL-1H-BENZOIMIDAZOLE-2-CARBALDEHYDE

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  • Product code: starshine_CAS180000-91-3
  • Purity/Analytical Methods: >99.0%
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180000-91-3 / 1-benzylbenzimidazole-2-carbaldehyde

Standard CAS: 180000-91-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180000-91-3
Multi CAS
No
Molecular Formula
C15H12N2O
Molecular Weight
236.270000
Exact Mass
236.094963
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C=O
InChI
InChI=1S/C15H12N2O/c18-11-15-16-13-8-4-5-9-14(13)17(15)10-12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKey
FLSACHQTKKDWED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
70.66
TPSA
34.89

LogP / Solubility

WLOGP
2.9
MLOGP
2.55
XLogP3
2.8
Consensus LogP
2.75
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.1

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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