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CAS 20033-96-9 1H-Benzimidazole-2-methanol,5-chloro-alpha-methyl-(9CI) molecular structure lightbox
CAS RN: 20033-96-9

1H-Benzimidazole-2-methanol,5-chloro-alpha-methyl-(9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20033-96-9
  • Purity/Analytical Methods: >99.0%
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20033-96-9 / 1-(6-chloro-1H-benzimidazol-2-yl)ethanol

Standard CAS: 20033-96-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20033-96-9
Multi CAS
No
Molecular Formula
C9H9ClN2O
Molecular Weight
196.630000
Exact Mass
196.040341
SMILES
CC(C1=NC2=C(N1)C=C(C=C2)Cl)O
InChI
InChI=1S/C9H9ClN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-5,13H,1H3,(H,11,12)
InChIKey
VFJYRNNAJWCSRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.74
TPSA
48.91

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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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