pyrimidin-4-ylmethanol

• ChemBase ID: 29885
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1nccc(n1)CO
• Canonical SMILES: OCc1ccncn1
• InChI: InChI=1S/C5H6N2O/c8-3-5-1-2-6-4-7-5/h1-2,4,8H,3H2
• InChIKey: OEYVFRVNVPKHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-ylmethanol
• IUPAC Traditional name: pyrimidin-4-ylmethanol
• Synonyms: 4-Pyrimidinemethanol; (Pyrimidin-4-yl)methanol; 4-(Hydroxymethyl)-1,3-diazine; 4-(Hydroxymethyl)pyrimidine; 4-(Hydroxymethyl)pyrimidine; 4-Pyrimidinemethanol; 4-嘧啶甲醇

Database IDs

• CAS Number: 33581-98-5
• MDL Number: MFCD03789625
• PubChem SID: 160993192
• PubChem CID: 12933341

CALCULATED PROPERTIES

• Acid pKa: 14.056296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.636171
• LogD (pH = 7.4): -0.63614285
• Log P: -0.63614243
• Molar Refractivity: 29.016 cm^3
• Polarizability: 11.012539 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C; 75-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Store at -20°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%