5-bromopyrimidin-2-ol

• ChemBase ID: 61617
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: c1(cnc(nc1)O)Br
• Canonical SMILES: Brc1cnc(nc1)O
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• InChIKey: VTUDATOSQGYWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidin-2-ol
• IUPAC Traditional name: 5-bromopyrimidin-2-ol
• Synonyms: 5-Bromo-2(1H)-pyrimidinone; 2-Hydroxy-5-bromopyrimidine; 5-Bromopyrimidin-2-ol; NSC 528730; 5-Bromopyrimidin-2-ol; 5-Bromopyrimidin-2-one; 5-Bromo-2-hydroxypyrimidine; 5-Bromo-2-hydroxypyrimidine; 5-溴-2-羟基嘧啶

Database IDs

• CAS Number: 214290-49-0; 38353-06-9
• EC Number: 253-896-2
• MDL Number: MFCD00233952
• Beilstein Number: 742202
• PubChem SID: 24881204; 162027358
• PubChem CID: 101494

CALCULATED PROPERTIES

• Acid pKa: 12.587409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1937088
• LogD (pH = 7.4): 1.193706
• Log P: 1.1937088
• Molar Refractivity: 32.272 cm^3
• Polarizability: 12.248528 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.); 230°C; ca 230°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C4H3BrN2O

DETAILS

Sigma Aldrich - 588172

Packaging
1, 5 g in glass bottle