tert-butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 67887
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: N1(CCC(CC1)(O)CCN)C(=O)OC(C)(C)C
• Canonical SMILES: NCCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-8-5-12(16,4-7-13)6-9-14/h16H,4-9,13H2,1-3H3
• InChIKey: UYDYNQSSAMMVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate
• Synonyms: 1-Boc-4-(2-Aminoethyl)-4-hydroxypiperidine; tert-Butyl 4-(2-aminoethyl)-4-hydroxypiperidine-1-carboxylate

Database IDs

• CAS Number: 1179338-62-5
• MDL Number: MFCD11111570
• PubChem SID: 162033622
• PubChem CID: 45789931

CALCULATED PROPERTIES

• Acid pKa: 14.657797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4161732
• LogD (pH = 7.4): -2.73226
• Log P: -0.40488118
• Molar Refractivity: 66.1176 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%