3-(pyrimidin-5-yl)prop-2-yn-1-ol

• ChemBase ID: 312453
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: C(#CCO)c1cncnc1
• Canonical SMILES: OCC#Cc1cncnc1
• InChI: InChI=1S/C7H6N2O/c10-3-1-2-7-4-8-6-9-5-7/h4-6,10H,3H2
• InChIKey: HASOEWCDBMNTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-5-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(pyrimidin-5-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-pyrimidinyl)-2-propyn-1-ol

Database IDs

• CAS Number: 174456-28-1
• MDL Number: MFCD07022248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24377646
• LogD (pH = 7.4): -0.2437705
• Log P: -0.24377032
• Molar Refractivity: 35.1701 cm^3
• Polarizability: 13.588898 Å^3
• Polar Surface Area: 46.01 Å^2