pyrimidin-2-ylmethanol

• ChemBase ID: 63215
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(ncccn1)CO
• Canonical SMILES: OCc1ncccn1
• InChI: InChI=1S/C5H6N2O/c8-4-5-6-2-1-3-7-5/h1-3,8H,4H2
• InChIKey: HZGCZRCZOMANHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-2-ylmethanol; (pyrimidin-2-yl)methanol
• IUPAC Traditional name: pyrimidin-2-ylmethanol
• Synonyms: 2-Pyrimidinemethanol; (Pyrimidin-2-yl)methanol; 2-(Hydroxymethyl)pyrimidine

Database IDs

• CAS Number: 42839-09-8
• MDL Number: MFCD06796201
• PubChem SID: 162028954
• PubChem CID: 2763024

CALCULATED PROPERTIES

• Acid pKa: 13.531231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24774566
• LogD (pH = 7.4): -0.24772677
• Log P: -0.2477262
• Molar Refractivity: 29.0489 cm^3
• Polarizability: 11.013944 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%