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CAS 108-96-3 4-HYDROXYPYRIDINE molecular structure lightbox
CAS RN: 108-96-3

4-HYDROXYPYRIDINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS108-96-3
  • Purity/Analytical Methods: >99.0%
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108-96-3 / 1H-pyridin-4-one

4-HYDROXYPYRIDINE | 4-Pyridinol | DTXSID2052310

Standard CAS: 108-96-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
108-96-3
Multi CAS
Yes
Molecular Formula
C5H5NO
Molecular Weight
95.100000
Exact Mass
95.037114
SMILES
C1=CNC=CC1=O
InChI
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
InChIKey
GCNTZFIIOFTKIY-UHFFFAOYSA-N
Synonyms
4-HYDROXYPYRIDINE 4-Pyridinol DTXSID2052310 DTXCID9030882 CHEBI:87614

Physical Properties

Physical Description
Tan or brown powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.06
TPSA
32.86

LogP / Solubility

WLOGP
0.37
MLOGP
0.32
XLogP3
-1.3
Consensus LogP
-0.2
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very 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)
-3.03

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (86.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (84.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (15.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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