Grundinformationen
- Standard-SMILES
OCc1cccnc1- InChIKey
MVQVNTPHUGQQHK-UHFFFAOYSA-N- Summenformel
- C6H7NO
- Durchschnittliche Molmasse
- 109,13 g/mol
- Monoisotopische Masse
- 109,05276384
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 3-Pyridinemethanol
- IUPAC
- pyridin-3-ylmethanol
- Lokaler Name
- 3-Pyridylmethanol
- Englischer Name
- 3-Pyridinemethanol
- Summenformel
- C6H7NO
- Molmasse
- 109.13
Namen und Synonyme
3-PYRIDINEMETHANOL100-55-0pyridin-3-ylmethanolNicotinyl alcohol3-(Hydroxymethyl)pyridine3-Pyridylcarbinol3-PyridylmethanolNicotinic alcohol3-PyridinylmethanolPyridylcarbinolPyridine-3-carbinolPyridine-3-methanol
Weitere Namen anzeigen
Pyridyl-3-methanolRONICOL
Pyridylmethanolbeta-PyridylcarbinolNU-21213-Picolyl alcoholbeta-Picolyl alcoholbeta-PyridinecarbinolRo-1-51553-Hydroxymethylpyridine
Datenbank-Bezeichner
- CAS
100-55-0- PubChem CID
- 7510
- DTXSID
DTXSID6023367- ChEMBL
CHEMBL1235535- ChEBI
CHEBI:45213- UNII
- 9TF312056Y
- EC Number
- 202-864-6
- Nikkaji
- J4.983B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 33,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 65,5
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- -7 °C · -7 °C
- Siedepunkt
- 154 °C/28 · 154 °C/28 mmHg (lit.)
- Dichte
- 1.124 g/mL · 1.124 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.342 Pa · 0.342Pa at 20℃
- Brechungsindex
- 20 · n20/D 1.545(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 1000 mg/l · 1000mg/l
- pka
- 13.68 · 13.68±0.10(Predicted)
- Aggregatzustand
- liquid (clear)
- Farbe
- clear light yellow
- PH
- 7 · 7-8 (100g/l, H2O, 20℃)
- Wasserlöslichkeit
- soluble
- Merck
- 14 · 14,6527
- BRN
- 107851 · 107851
- Kosmetik-Inhaltsstoffe Funktionen
- 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℃
- Oberflächenspannung
- 47.68 mN/m · 47.68 mN/m at 23°
- CAS Datenbank
- 100 · 100-55-0(CAS DataBase Reference)
- NIST chemische Informationen
- Nicotinyl Alcohol(100-55-0)
- EPA chemische Informationen
- 3 · 3-Pyridinemethanol (100-55-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Sicherheitsdaten
- F
- 3-10-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333999
- RTECS-Nr.
- UT4690000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
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.
Verwendung und Herstellung
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
Anwendungen
Verwenden3-Pyridinemethanol can be used as antineoplastic and used in the synthesis of histone deacetylase inhibitors.
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