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CAS 1415564-48-5 Methyl 4-fluoro-1-Methyl-5-(phenylaMino)-1H-benzo[d]iMidazole-6-carboxylate molecular structure lightbox
CAS RN: 1415564-48-5

Methyl 4-fluoro-1-Methyl-5-(phenylaMino)-1H-benzo[d]iMidazole-6-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260624 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1415564-48-5
  • Purity/Analytical Methods: >99.0%
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1415564-48-5 / methyl 6-anilino-7-fluoro-3-methylbenzimidazole-5-carboxylate

Standard CAS: 1415564-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415564-48-5
Multi CAS
No
Molecular Formula
C16H14FN3O2
Molecular Weight
299.300000
Exact Mass
299.107005
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C16H14FN3O2/c1-20-9-18-15-12(20)8-11(16(21)22-2)14(13(15)17)19-10-6-4-3-5-7-10/h3-9,19H,1-2H3
InChIKey
QKGGOULHLAXMCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.74
TPSA
56.15

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
3.5
Consensus LogP
3.2
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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