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CAS 101192-76-1 3-PYRIDINOL, 6-(PHENYLMETHYL)- molecular structure lightbox
CAS RN: 101192-76-1

3-PYRIDINOL, 6-(PHENYLMETHYL)-

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Batchno.20250316 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101192-76-1
  • Purity/Analytical Methods: >99.0%
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101192-76-1 / 6-benzylpyridin-3-ol

RefChem:539835 | 6-(Phenylmethyl)-3-pyridinol, | 810-069-6

Standard CAS: 101192-76-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101192-76-1
Multi CAS
No
Molecular Formula
C12H11NO
Molecular Weight
185.220000
Exact Mass
185.084064
SMILES
C1=CC=C(C=C1)CC2=NC=C(C=C2)O
InChI
InChI=1S/C12H11NO/c14-12-7-6-11(13-9-12)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2
InChIKey
SSMQDOOSQWULCT-UHFFFAOYSA-N
Synonyms
RefChem:539835 6-(Phenylmethyl)-3-pyridinol, 810-069-6 6-benzylpyridin-3-ol 3-Pyridinol, 6-(phenylmethyl)-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.15
TPSA
33.12

LogP / Solubility

WLOGP
2.38
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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