pyrimidin-5-ylmethanol

• ChemBase ID: 63211
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(cncnc1)CO
• Canonical SMILES: OCc1cncnc1
• InChI: InChI=1S/C5H6N2O/c8-3-5-1-6-4-7-2-5/h1-2,4,8H,3H2
• InChIKey: TYRDEZUMAVRTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-5-ylmethanol
• IUPAC Traditional name: pyrimidin-5-ylmethanol
• Synonyms: 5-Pyrimidinemethanol; (Pyrimidin-5-yl)methanol; 5-(Hydroxymethyl)pyrimidine

Database IDs

• CAS Number: 25193-95-7
• MDL Number: MFCD03789623
• PubChem SID: 162028950
• PubChem CID: 15466386

CALCULATED PROPERTIES

• Acid pKa: 14.343516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71763414
• LogD (pH = 7.4): -0.7176146
• Log P: -0.7176143
• Molar Refractivity: 29.5382 cm^3
• Polarizability: 11.011792 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%