tert-butyl piperidine-4-carboxylate hydrochloride

• ChemBase ID: 51870
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(OC(C)(C)C)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-10(2,3)13-9(12)8-4-6-11-7-5-8;/h8,11H,4-7H2,1-3H3;1H
• InChIKey: VLFRGIAACOBTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl piperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl piperidine-4-carboxylate hydrochloride
• Synonyms: tert-Butyl piperidine-4-carboxylate hydrochloride; tert-butyl piperidine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 892493-65-1
• MDL Number: MFCD03788468
• PubChem SID: 162056633
• PubChem CID: 42614227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.112731
• LogD (pH = 7.4): -1.1416544
• Log P: 1.0800859
• Molar Refractivity: 51.65 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.031

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%