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CAS 59936-06-0 Ethyl 5-(hydroxyMethyl)nicotinate molecular structure lightbox
CAS RN: 59936-06-0

Ethyl 5-(hydroxyMethyl)nicotinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS59936-06-0
  • Purity/Analytical Methods: >99.0%
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59936-06-0 / ethyl 5-(hydroxymethyl)pyridine-3-carboxylate

Standard CAS: 59936-06-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59936-06-0
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
InChI
InChI=1S/C9H11NO3/c1-2-13-9(12)8-3-7(6-11)4-10-5-8/h3-5,11H,2,6H2,1H3
InChIKey
KVLGRHMHNMGGCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.12
TPSA
59.42

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.2
Consensus LogP
0.54
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.29

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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