(2-aminopyrimidin-5-yl)boronic acid

• ChemBase ID: 63114
• Molecular Formular: C4H6BN3O2
• Molecular Mass: 138.92034
• Monoisotopic Mass: 139.05530685
• SMILES: c1(cnc(N)nc1)B(O)O
• Canonical SMILES: OB(c1cnc(nc1)N)O
• InChI: InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8)
• InChIKey: CGHYQZASLKERLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminopyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-aminopyrimidin-5-ylboronic acid
• Synonyms: 2-Aminopyrimidine-5-boronic acid; 2-Aminopyrimidine-5-boronic acid; 2-Amino-5-boronopyrimidine; 2-Amino-pyrimidine-5-boronic acid; 2-氨基嘧啶-5-硼酸

Database IDs

• CAS Number: 936250-22-5
• MDL Number: MFCD07375147
• PubChem SID: 162028853
• PubChem CID: 17750211

CALCULATED PROPERTIES

• Acid pKa: 8.417835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.59716165
• LogD (pH = 7.4): -0.63590235
• Log P: -0.5963
• Molar Refractivity: 31.9142 cm^3
• Polarizability: 12.952129 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-211 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥95.0%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6BN3O2

DETAILS

Sigma Aldrich - 706221

Application
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle