2-methyl-4-(pyridin-2-yl)but-3-yn-2-ol

• ChemBase ID: 202776
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(#Cc1ncccc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccccn1)(O)C
• InChI: InChI=1S/C10H11NO/c1-10(2,12)7-6-9-5-3-4-8-11-9/h3-5,8,12H,1-2H3
• InChIKey: YBUWIVMOMHEALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(pyridin-2-yl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(pyridin-2-yl)but-3-yn-2-ol
• Synonyms: 4-(2-Pyridyl)-2-methyl-3-butyn-2-ol; 4-(2-吡啶)-2-甲基-3-丁基-2-醇

Database IDs

• CAS Number: 29767-97-3
• MDL Number: MFCD00168867
• Beilstein Number: 1447913
• PubChem SID: 164258686
• PubChem CID: 698810

CALCULATED PROPERTIES

• Acid pKa: 13.622881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5411484
• LogD (pH = 7.4): 1.5450197
• Log P: 1.5450697
• Molar Refractivity: 45.0339 cm^3
• Polarizability: 18.152416 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85°C
• Boiling Point: 120°C/1.5mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%
• Classification: Derivatives & analogs of Natural Compounds