tert-butyl N-(2-iodoethyl)carbamate

• ChemBase ID: 237002
• Molecular Formular: C7H14INO2
• Molecular Mass: 271.09603
• Monoisotopic Mass: 271.00692669
• SMILES: C(=O)(OC(C)(C)C)NCCI
• Canonical SMILES: ICCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14INO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: AOEDOXQZANMVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-iodoethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-iodoethyl)carbamate
• Synonyms: tert-butyl N-(2-iodoethyl)carbamate; (2-IODO-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 122234-46-2
• MDL Number: MFCD09951818
• PubChem SID: 164292912
• PubChem CID: 641024

CALCULATED PROPERTIES

• Acid pKa: 14.249966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9909939
• LogD (pH = 7.4): 1.9909939
• Log P: 1.9909939
• Molar Refractivity: 52.5213 cm^3
• Polarizability: 20.700125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%; 98%