2-(3-hydroxypyridin-2-yl)pyridin-3-ol

• ChemBase ID: 140248
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cc(c(nc1)c1c(cccn1)O)O
• Canonical SMILES: Oc1cccnc1c1ncccc1O
• InChI: InChI=1S/C10H8N2O2/c13-7-3-1-5-11-9(7)10-8(14)4-2-6-12-10/h1-6,13-14H
• InChIKey: RJNRKZBHLCOHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypyridin-2-yl)pyridin-3-ol
• IUPAC Traditional name: 2-(3-hydroxypyridin-2-yl)pyridin-3-ol
• Synonyms: 2,2′-Bipyridine-3,3′-diol; 2,2′-联吡啶-3,3′-二醇

Database IDs

• CAS Number: 36145-03-6
• MDL Number: MFCD00075177
• PubChem SID: 24860770; 162234492
• PubChem CID: 16212186

CALCULATED PROPERTIES

• Acid pKa: 7.4540844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.343056
• LogD (pH = 7.4): 1.0592071
• Log P: 1.3496963
• Molar Refractivity: 50.0982 cm^3
• Polarizability: 20.703812 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 340081

Packaging
50 mg in glass bottle