tert-butyl 4-iodopiperidine-1-carboxylate

• ChemBase ID: 44392
• Molecular Formular: C10H18INO2
• Molecular Mass: 311.15989
• Monoisotopic Mass: 311.03822682
• SMILES: C(=O)(N1CCC(CC1)I)OC(C)(C)C
• Canonical SMILES: IC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7H2,1-3H3
• InChIKey: YFWQFKUQVJNPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-iodopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-iodopiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-iodotetrahydro-1(2H)-pyridinecarboxylate; 1-(tert-Butoxycarbonyl)-4-iodopiperidine; tert-Butyl 4-iodopiperidine-1-carboxylate; 4-Iodopiperidine, N-BOC protected; tert-butyl 4-iodopiperidine-1-carboxylate; N-Boc-4-Iodopiperidine

Database IDs

• CAS Number: 301673-14-3
• MDL Number: MFCD04115041
• PubChem SID: 162049155
• PubChem CID: 10892302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.274961
• LogD (pH = 7.4): 2.274961
• Log P: 2.274961
• Molar Refractivity: 64.7452 cm^3
• Polarizability: 25.40642 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 38 °C; 35-38°C; 44 - 46°C; 47.1-49°C
• Hydrophobicity(logP): 3.531

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%