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CAS 56311-39-8 5-tert-butyl-2-furoic acid molecular structure lightbox
CAS RN: 56311-39-8

5-tert-butyl-2-furoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250228 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS56311-39-8
  • Purity/Analytical Methods: >99.0%
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56311-39-8 / 5-tert-butylfuran-2-carboxylic acid

Standard CAS: 56311-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56311-39-8
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
InChI
InChI=1S/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKey
JWZMCIVGRRFEEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.37
TPSA
50.44

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
2.6
Consensus LogP
2.29
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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