CAS 18773-95-0 2-Acetylbenzimidazole molecular structure

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CAS RN: 18773-95-0

2-Acetylbenzimidazole

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Product code: starshine_CAS18773-95-0
Purity/Analytical Methods: >99.0%

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18773-95-0 / 1-(1H-benzimidazol-2-yl)ethanone

Standard CAS: 18773-95-0 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

18773-95-0

Multi CAS

Molecular Formula

C9H8N2O

Molecular Weight

160.170000

Exact Mass

160.063663

SMILES

CC(=O)C1=NC2=CC=CC=C2N1

InChI

InChI=1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)

InChIKey

UYFMRVDIXXOWLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.11

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

46.1

TPSA

45.75

LogP / Solubility

WLOGP

1.77

MLOGP

1.55

XLogP3

1.3

Consensus LogP

1.54

Log S (ESOL)

-2.43

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.15

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.29

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.44

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501