[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanol

• ChemBase ID: 77769
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: n1c(cncc1C)N1CC(CCC1)CO
• Canonical SMILES: OCC1CCCN(C1)c1cncc(n1)C
• InChI: InChI=1S/C11H17N3O/c1-9-5-12-6-11(13-9)14-4-2-3-10(7-14)8-15/h5-6,10,15H,2-4,7-8H2,1H3
• InChIKey: OWOMYFSSKZGDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanol
• Synonyms: 3-(Hydroxymethyl)-1-(6-methylpyrazin-2-yl)piperidine 95%; [1-(6-methylpyrazin-2-yl)piperid-3-yl]methanol

Database IDs

• CAS Number: 937795-91-0
• MDL Number: MFCD09879916
• PubChem SID: 162042638
• PubChem CID: 24229598

CALCULATED PROPERTIES

• Acid pKa: 15.43069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19133736
• LogD (pH = 7.4): 0.19198136
• Log P: 0.19198959
• Molar Refractivity: 59.5213 cm^3
• Polarizability: 22.384214 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%