methyl 2-hydroxy-2-(piperidin-3-yl)acetate hydrobromide

• ChemBase ID: 243150
• Molecular Formular: C8H16BrNO3
• Molecular Mass: 254.12154
• Monoisotopic Mass: 253.03135538
• SMILES: C(=O)(C(C1CNCCC1)O)OC.Br
• Canonical SMILES: COC(=O)C(C1CCCNC1)O.Br
• InChI: InChI=1S/C8H15NO3.BrH/c1-12-8(11)7(10)6-3-2-4-9-5-6;/h6-7,9-10H,2-5H2,1H3;1H
• InChIKey: RCJGSXQLKQIFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-(piperidin-3-yl)acetate hydrobromide
• IUPAC Traditional name: methyl 2-hydroxy-2-(piperidin-3-yl)acetate hydrobromide
• Synonyms: methyl 2-hydroxy-2-(piperidin-3-yl)acetate hydrobromide

Database IDs

• MDL Number: MFCD22578603
• PubChem SID: 164299060
• PubChem CID: 71757181

CALCULATED PROPERTIES

• Acid pKa: 12.435182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6722133
• LogD (pH = 7.4): -2.4202774
• Log P: -0.53682774
• Molar Refractivity: 43.7359 cm^3
• Polarizability: 17.686373 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.496

Product Information

• Purity: 95%