4-(aminomethyl)-5-(hydroxymethyl)-2-(2H3)methylpyridin-3-ol dihydrochloride

• ChemBase ID: 142385
• Molecular Formular: C8H14Cl2N2O2
• Molecular Mass: 241.11496
• Monoisotopic Mass: 240.04323306
• SMILES: Cc1c(c(c(cn1)CO)CN)O.Cl.Cl
• Canonical SMILES: NCc1c(CO)cnc(c1O)C.Cl.Cl
• InChI: InChI=1S/C8H12N2O2.2ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;;/h3,11-12H,2,4,9H2,1H3;2*1H
• InChIKey: HNWCOANXZNKMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-5-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-5-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol dihydrochloride
• Synonyms: 4-(Aminomethyl)-5-hydroxy-6-(methyl-d3)-3-pyridinemethanol dihydrochloride; Pyridoxamine-methyl-d3 dihydrochloride; 4-氨基甲基-5-羟基-6-(甲基-d3)-3-吡啶甲醇二盐酸盐; 吡哆胺-甲基-d3 二盐酸盐

Database IDs

• CAS Number: 1173023-45-4
• MDL Number: MFCD11656105
• PubChem SID: 162236615
• PubChem CID: 53442252

CALCULATED PROPERTIES

• Acid pKa: 7.816021
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.645828
• LogD (pH = 7.4): -2.061956
• Log P: -1.5896055
• Molar Refractivity: 45.7628 cm^3
• Polarizability: 17.704283 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 244.08 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H9N2O2 · 2HCl

DETAILS

Sigma Aldrich - 705322

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.