6-(aminomethyl)pyridin-3-ol hydrochloride

• ChemBase ID: 89560
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: Oc1cnc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cn1)O.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c7-3-5-1-2-6(9)4-8-5;/h1-2,4,9H,3,7H2;1H
• InChIKey: YPFRNWYSKHZEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)pyridin-3-ol hydrochloride
• IUPAC Traditional name: 6-(aminomethyl)pyridin-3-ol hydrochloride
• Synonyms: 6-(Aminomethyl)pyridin-3-ol hydrochloride; (5-Hydroxypyridin-2-yl)methylamine hydrochloride; 2-(Aminomethyl)-5-hydroxypyridine hydrochloride

Database IDs

• CAS Number: 1276056-66-6
• PubChem SID: 162076437
• PubChem CID: 57415751

CALCULATED PROPERTIES

• Acid pKa: 8.22152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0057976
• LogD (pH = 7.4): -1.4048797
• Log P: -0.86730886
• Molar Refractivity: 33.8332 cm^3
• Polarizability: 13.397962 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon