tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 43983
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C(=O)(N1CCC(CC1)(O)CN)OC(C)(C)C
• Canonical SMILES: NCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13/h15H,4-8,12H2,1-3H3
• InChIKey: XYWCDAFPRBDRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(aminomethyl)-4-hydroxytetrahydro-1(2H)-pyridinecarboxylate; 1-Boc-4-(Aminomethyl)-4-hydroxypiperidine; tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate

Database IDs

• CAS Number: 392331-66-7
• MDL Number: MFCD11579803
• PubChem SID: 162048746
• PubChem CID: 23396319

CALCULATED PROPERTIES

• Acid pKa: 14.34482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4347353
• LogD (pH = 7.4): -2.3738692
• Log P: -0.46484092
• Molar Refractivity: 61.2522 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 148 - 150 °C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%