CAS RN: 1261991-78-9
3-(3-Hydroxymethylphenyl)isonicotinic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260301 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1261991-78-9
- Purity/Analytical Methods: >99.0%
1261991-78-9 / 3-[3-(hydroxymethyl)phenyl]pyridine-4-carboxylic acid
Basic Information
CAS
1261991-78-9
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
SMILES
C1=CC(=CC(=C1)C2=C(C=CN=C2)C(=O)O)CO
InChI
InChI=1S/C13H11NO3/c15-8-9-2-1-3-10(6-9)12-7-14-5-4-11(12)13(16)17/h1-7,15H,8H2,(H,16,17)
InChIKey
YTODBIIMKRCNKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.56
TPSA
70.42
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.1
Consensus LogP
1.58
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
2-[Benzo(b)thiophen-2-yl]-5-hydroxypyridine
- CAS RN: 1261998-84-8
- Product Code: starshine_CAS1261998-84-8
- Purity/Analytical method: >99.0%
-
7-BroMo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
- CAS RN: 1261999-53-4
- Product Code: starshine_CAS1261999-53-4
- Purity/Analytical method: >99.0%
-
2-(naphthalen-2-yl)nicotinic acid
- CAS RN: 1262000-45-2
- Product Code: starshine_CAS1262000-45-2
- Purity/Analytical method: >99.0%
-
(2S,3R)-3-hydroxy-1,2-Pyrrolidinedicarboxylic acid, 1-(phenylMethyl) ester
- CAS RN: 1262015-07-5
- Product Code: SSC-033059
-
5-(Hydrazino)pyrimidine
- CAS RN: 1262021-60-2
- Product Code: starshine_CAS1262021-60-2
- Purity/Analytical method: >99.0%
![CAS 1261998-84-8 2-[Benzo(b)thiophen-2-yl]-5-hydroxypyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1261998-84-8.gif)
