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CAS 101952-65-2 3-HYDROXYPROPYLNICOTINATE molecular structure lightbox
CAS RN: 101952-65-2

3-HYDROXYPROPYLNICOTINATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250503 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS101952-65-2
  • Purity/Analytical Methods: >99.0%
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101952-65-2 / 3-hydroxypropyl pyridine-3-carboxylate

3-hydroxypropyl pyridine-3-carboxylate | 3-Hydroxypropyl nicotinate | 3-Pyridinecarboxylic acid, 3-hydroxypropyl ester

Standard CAS: 101952-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101952-65-2
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
C1=CC(=CN=C1)C(=O)OCCCO
InChI
InChI=1S/C9H11NO3/c11-5-2-6-13-9(12)8-3-1-4-10-7-8/h1,3-4,7,11H,2,5-6H2
InChIKey
OVVPXBCSMMGCTP-UHFFFAOYSA-N
Synonyms
3-hydroxypropyl pyridine-3-carboxylate 3-Hydroxypropyl nicotinate 3-Pyridinecarboxylic acid, 3-hydroxypropyl ester NICOTINIC ACID, 3-HYDROXYPROPYL ESTER BRN 0143338

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.22
TPSA
59.42

LogP / Solubility

WLOGP
0.62
MLOGP
0.54
XLogP3
0.7
Consensus LogP
0.62
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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