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CAS 1421601-10-6 2-Furancarboxylic acid, tetrahydro-5-[4-(trifluoromethyl)phenyl]-, methyl ester molecular structure lightbox
CAS RN: 1421601-10-6

2-Furancarboxylic acid, tetrahydro-5-[4-(trifluoromethyl)phenyl]-, methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1421601-10-6
  • Purity/Analytical Methods: >99.0%
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1421601-10-6 / methyl 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxylate

Standard CAS: 1421601-10-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421601-10-6
Multi CAS
No
Molecular Formula
C13H13F3O3
Molecular Weight
274.230000
Exact Mass
274.081679
SMILES
COC(=O)C1CCC(O1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H13F3O3/c1-18-12(17)11-7-6-10(19-11)8-2-4-9(5-3-8)13(14,15)16/h2-5,10-11H,6-7H2,1H3
InChIKey
MJPNDBIPJQNUCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.31
TPSA
35.53

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
2.9
Consensus LogP
2.91
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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