2,6-bis(hydroxymethyl)pyridin-3-ol hydrochloride

• ChemBase ID: 90438
• Molecular Formular: C7H10ClNO3
• Molecular Mass: 191.6122
• Monoisotopic Mass: 191.03492087
• SMILES: n1c(c(ccc1CO)O)CO.Cl
• Canonical SMILES: OCc1ccc(c(n1)CO)O.Cl
• InChI: InChI=1S/C7H9NO3.ClH/c9-3-5-1-2-7(11)6(4-10)8-5;/h1-2,9-11H,3-4H2;1H
• InChIKey: VHNMNLDSAYYRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(hydroxymethyl)pyridin-3-ol hydrochloride
• IUPAC Traditional name: 2,6-bis(hydroxymethyl)pyridin-3-ol hydrochloride
• Synonyms: 2,6-Bis(hydroxymethyl)pyridin-3-ol hydrochloride; 2,6-Bis(hydroxymethyl)-3-hydroxypyridine hydrochloride; 3-Hydroxy-2,6-bis(hydroxymethyl)pyridine hydrochloride; 2,6-双(羟甲基)吡啶-3-醇 盐酸盐; 3-羟基-2,6-双(羟甲基)吡啶 盐酸盐

Database IDs

• CAS Number: 14187-25-8
• MDL Number: MFCD00035338
• PubChem SID: 162077246
• PubChem CID: 12414156

CALCULATED PROPERTIES

• Acid pKa: 8.999357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.95631367
• LogD (pH = 7.4): -0.9309768
• Log P: -0.9197477
• Molar Refractivity: 38.4694 cm^3
• Polarizability: 15.003821 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-147 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10ClNO3

DETAILS

Sigma Aldrich - 692131

Packaging
5 g in glass bottle