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CAS 124443-67-0 1-[(4-fluorophenyl)methyl]-1h-1,3-benzodiazole molecular structure lightbox
CAS RN: 124443-67-0

1-[(4-fluorophenyl)methyl]-1h-1,3-benzodiazole

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Batchno.20250316 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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124443-67-0 / 1-[(4-fluorophenyl)methyl]benzimidazole

1-[(4-fluorophenyl)methyl]-1h-1,3-benzodiazole | 1-((4-fluorophenyl)methyl)-1H-1,3-benzodiazole | RefChem:418655

Standard CAS: 124443-67-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
124443-67-0
Multi CAS
No
Molecular Formula
C14FH11N2
Molecular Weight
226.250000
Exact Mass
226.090627
SMILES
C1=CC=C2C(=C1)N=CN2CC3=CC=C(C=C3)F
InChI
InChI=1S/C14H11FN2/c15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2
InChIKey
QLQZBMMYHJKDSH-UHFFFAOYSA-N
Synonyms
1-[(4-fluorophenyl)methyl]-1h-1,3-benzodiazole 1-((4-fluorophenyl)methyl)-1H-1,3-benzodiazole RefChem:418655 898-408-4 1-[(4-fluorophenyl)methyl]benzimidazole

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.24
TPSA
17.82

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-1.81

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
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 (click each P-code to see the statement)

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