Basic information
- Standard SMILES
OCc1cccnc1- InChIKey
MVQVNTPHUGQQHK-UHFFFAOYSA-N- Molecular formula
- C6H7NO
- Average molar mass
- 109.13 g/mol
- Monoisotopic mass
- 109.05276384
Overview
3-pyridinemethanol is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.
Names & identifiers
- Preferred name
- 3-Pyridinemethanol
- IUPAC
- pyridin-3-ylmethanol
- English name
- 3-Pyridinemethanol
- Molecular formula
- C6H7NO
- Molecular weight
- 109.13
Names & synonyms
3-PYRIDINEMETHANOL100-55-0pyridin-3-ylmethanolNicotinyl alcohol3-(Hydroxymethyl)pyridine3-Pyridylcarbinol3-PyridylmethanolNicotinic alcohol3-PyridinylmethanolPyridylcarbinolPyridine-3-carbinolPyridine-3-methanol
Show more names
Pyridyl-3-methanolRONICOL
Pyridylmethanolbeta-PyridylcarbinolNU-21213-Picolyl alcoholbeta-Picolyl alcoholbeta-PyridinecarbinolRo-1-51553-Hydroxymethylpyridine
Database identifiers
- CAS
100-55-0- PubChem CID
- 7510
- DTXSID
DTXSID6023367- ChEMBL
CHEMBL1235535- ChEBI
CHEBI:45213- UNII
- 9TF312056Y
- EC Number
- 202-864-6
- Nikkaji
- J4.983B
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 33.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 65.5
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyridines
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsTonic
SpringerMaterials PropertiesChemical shift
Vapor Pressure0.02 [mmHg]
Physical DescriptionHighly hygroscopic liquid; [Merck Index] Clear light yellow to yellow hygroscopic liquid; [Acros Organics MSDS]
Collision Cross Section119.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID6023367]
Physicochemical properties
- Melting point
- -7 °C · -7 °C
- Boiling point
- 154 °C/28 · 154 °C/28 mmHg (lit.)
- Density
- 1.124 g/mL · 1.124 g/mL at 25 °C (lit.)
- vapor pressure
- 0.342 Pa · 0.342Pa at 20℃
- refractive index
- 20 · n20/D 1.545(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 1000 mg/l · 1000mg/l
- pka
- 13.68 · 13.68±0.10(Predicted)
- form
- liquid (clear)
- color
- clear light yellow
- PH
- 7 · 7-8 (100g/l, H2O, 20℃)
- Water Solubility
- soluble
- Sensitive
- Hygroscopic
- Merck
- 14 · 14,6527
- BRN
- 107851 · 107851
- Cosmetics Ingredients Functions
- TONIC
- InChI
- 1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
- InChIKey
- MVQVNTPHUGQQHK-UHFFFAOYSA-N
- SMILES
- OCc1cccnc1
- LogP
- -0.11 at · -0.11 at 25℃
- Surface tension
- 47.68 mN/m · 47.68 mN/m at 23°
- CAS DataBase Reference
- 100 · 100-55-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 TF312056Y · 9TF312056Y
- NIST Chemistry Reference
- Nicotinyl Alcohol(100-55-0)
- EPA Substance Registry System
- 3 · 3-Pyridinemethanol (100-55-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- RTECS
- 4690000 · UT4690000
- F
- 3 · 3-10-23
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29333999 · 29333999
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22223
3-Pyridylmethanol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
No fetal toxicity observed in mice orally administered up to 1,000 mg/kg during organogenesis; [Shepard's Catalog of Teratogenic Agents] Intravenous LD50 (mouse) = 1,000 mg/kg; [RTECS] An irritant; Harmful by ingestion; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (91.7%)
Safety data
- F
- 3-10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UT4690000
- hs_code
- 29333999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
C - Cardiovascular system
QC - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological ClassificationDrugs used to cause dilation of the blood vessels.
Uses & manufacturing
UsesUsed to solubilize riboflavin and as a peripheral vasodilator; [Merck Index] Alcohol analog of nicotinic acid; A direct-acting peripheral vasodilator that is used in vasospasm and threatened gangrene; [ChemIDplus]
Use ClassificationCosmetics -> Tonic
General Manufacturing Information3-Pyridinemethanol: ACTIVE
Applications
Uses3-Pyridinemethanol is a useful synthetic intermediate. It can be used in the synthesis of histone deacetylase inhibitors. It can also be used to prepare (phenyl)(cyanopyrazinyl)urea derivatives as possible kinase-1 (Chk1) inhibitors.
Uses3-Pyridinemethanol can be used as antineoplastic and used in the synthesis of histone deacetylase inhibitors.
General Description3-Pyridinemethanol, an aromatic primary alcohol, is the key moiety of many bio-active and industrially important compounds.
Preparation methods
PreparationUsing 3-cyanopyridine as the raw material, palladium-carbon catalyst is used for reduction reaction in a hydrogen atmosphere to generate 3-aminomethylpyridine hydrochloride. 3-aminomethylpyridine hydrochloride is converted into 3-Pyridinemethanol by treatment with ethyl nitrite.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-pyridinemethanol is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.
Related reactions
295 records
Linked notes
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