2-(hydroxymethyl)pyridin-3-ol hydrochloride

• ChemBase ID: 80089
• Molecular Formular: C6H8ClNO2
• Molecular Mass: 161.58622
• Monoisotopic Mass: 161.02435618
• SMILES: n1c(c(ccc1)O)CO.Cl
• Canonical SMILES: OCc1ncccc1O.Cl
• InChI: InChI=1S/C6H7NO2.ClH/c8-4-5-6(9)2-1-3-7-5;/h1-3,8-9H,4H2;1H
• InChIKey: SKVRYQUMKJQZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyridin-3-ol hydrochloride
• IUPAC Traditional name: 2-(hydroxymethyl)pyridin-3-ol hydrochloride
• Synonyms: 2-(Hydroxymethyl)pyridin-3-ol hydrochloride; (3-Hydroxypyridin-2-yl)methanol hydrochloride; 3-Hydroxy-2-(hydroxymethyl)pyridine hydrochloride 97%; 3-Hydroxy-2-pyridinemethanol hydrochloride; 3-Hydroxy-2-(hydroxymethyl)pyridine hydrochloride; 3-Hydroxy-2-pyridinemethanol hydrochloride; 3-羟基-2-吡啶甲醇 盐酸盐; 3-羟基-2-(羟甲基)吡啶 盐酸盐

Database IDs

• CAS Number: 14173-30-9
• EC Number: 238-021-4
• MDL Number: MFCD00006349
• PubChem SID: 162067209; 24895559
• PubChem CID: 3084185

CALCULATED PROPERTIES

• Acid pKa: 9.059423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32432595
• LogD (pH = 7.4): -0.2447883
• Log P: -0.2338698
• Molar Refractivity: 32.1757 cm^3
• Polarizability: 12.51267 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 °C (dec.)(lit.); 217°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%; 95+%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H7NO2 · HCl

DETAILS

Sigma Aldrich - H31530

Other Notes
remainder sodium chloride
Packaging
25 g in poly bottle
5 g in glass bottle