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CAS 16737-36-3 tert-butyl-2-furoate molecular structure lightbox
CAS RN: 16737-36-3

tert-butyl-2-furoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS16737-36-3
  • Purity/Analytical Methods: >99.0%
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16737-36-3 / tert-butyl furan-2-carboxylate

Standard CAS: 16737-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16737-36-3
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
CC(C)(C)OC(=O)C1=CC=CO1
InChI
InChI=1S/C9H12O3/c1-9(2,3)12-8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChIKey
ANAITDWVRCXPCV-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
3
Molar refractivity
43.88
TPSA
39.44

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.16

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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