3-hydroxy-5-(hydroxymethyl)-2-(2H3)methylpyridine-4-carbaldehyde hydrochloride

• ChemBase ID: 135931
• Molecular Formular: C8H10ClNO3
• Molecular Mass: 203.6229
• Monoisotopic Mass: 203.03492087
• SMILES: Cc1c(c(c(cn1)CO)C=O)O.Cl
• Canonical SMILES: O=Cc1c(CO)cnc(c1O)C.Cl
• InChI: InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H
• InChIKey: FCHXJFJNDJXENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(hydroxymethyl)-2-(^2H₃)methylpyridine-4-carbaldehyde hydrochloride
• IUPAC Traditional name: 3-hydroxy-5-(hydroxymethyl)-2-(^2H₃)methylpyridine-4-carbaldehyde hydrochloride
• Synonyms: 3-Hydroxy-5-(hydroxymethyl)-2-(methyl-d3)-4-pyridinecarboxaldehyde hydrochloride; Pyridoxal-(methyl-d3) hydrochloride; 3-羟基-5-羟甲基-2-(甲基吡啶-d3)-4-甲醛盐酸盐; 吡哆醛-甲基-d3 盐酸盐

Database IDs

• MDL Number: MFCD11656098
• PubChem SID: 162230202
• PubChem CID: 53442250

CALCULATED PROPERTIES

• Acid pKa: 7.971194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16016957
• LogD (pH = 7.4): 0.07734484
• Log P: 0.17853081
• Molar Refractivity: 43.8734 cm^3
• Polarizability: 16.279926 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 °C (dec.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 206.59 by atom % calculation
• Empirical Formula (Hill Notation): C8H6D3NO3 · HCl

DETAILS

Sigma Aldrich - 705187

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.