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CAS 100514-02-1 Ethyl cis-5-hydroxy-tetrahydro-pyran-2-carboxylate molecular structure lightbox
CAS RN: 100514-02-1

Ethyl cis-5-hydroxy-tetrahydro-pyran-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100514-02-1
  • Purity/Analytical Methods: >99.0%
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100514-02-1 / ethyl (2R,5R)-5-hydroxyoxane-2-carboxylate

Ethyl 5-hydroxy-tetrahydro-pyran-2-carboxylate | ethyl 5-hydroxyoxane-2-carboxylate | ethyl 5-hydroxytetrahydro-2H-pyran-2-carboxylate

Standard CAS: 100514-02-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100514-02-1
Multi CAS
Yes
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
SMILES
CCOC(=O)[C@H]1CC[C@H](CO1)O
InChI
InChI=1S/C8H14O4/c1-2-11-8(10)7-4-3-6(9)5-12-7/h6-7,9H,2-5H2,1H3/t6-,7-/m1/s1
InChIKey
ZEJKVCZXCLPEPS-RNFRBKRXSA-N
Synonyms
Ethyl 5-hydroxy-tetrahydro-pyran-2-carboxylate ethyl 5-hydroxyoxane-2-carboxylate ethyl 5-hydroxytetrahydro-2H-pyran-2-carboxylate MFCD23106047 ethyl 5-hydroxytetrahydropyran-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.61
TPSA
55.76

LogP / Solubility

WLOGP
0.09
MLOGP
0.08
XLogP3
0.3
Consensus LogP
0.16
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.72

Drug-likeness / Medicinal Chemistry

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

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