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CAS 1001010-59-8 5-(2-Fluoro-4-methylphenyl)furan-2-carbaldehyde molecular structure lightbox
CAS RN: 1001010-59-8

5-(2-Fluoro-4-methylphenyl)furan-2-carbaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINF913814
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1001010-59-8 / 5-(2-fluoro-4-methylphenyl)furan-2-carbaldehyde

1001010-59-8 | 5-(2-fluoro-4-methylphenyl)furan-2-carbaldehyde | 2-Furancarboxaldehyde, 5-(2-fluoro-4-methylphenyl)-

Standard CAS: 1001010-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001010-59-8
Multi CAS
No
Molecular Formula
C12H9FO2
Molecular Weight
204.200000
Exact Mass
204.058658
SMILES
CC1=CC(=C(C=C1)C2=CC=C(O2)C=O)F
InChI
InChI=1S/C12H9FO2/c1-8-2-4-10(11(13)6-8)12-5-3-9(7-14)15-12/h2-7H,1H3
InChIKey
NSIQLNQNWATRBC-UHFFFAOYSA-N
Synonyms
1001010-59-8 5-(2-fluoro-4-methylphenyl)furan-2-carbaldehyde 2-Furancarboxaldehyde, 5-(2-fluoro-4-methylphenyl)- SCHEMBL3043067 DTXSID401232775

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.23
TPSA
30.21

LogP / Solubility

WLOGP
3.21
MLOGP
2.82
XLogP3
2.9
Consensus LogP
2.98
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-1.69

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

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