tert-butyl N-(5-iodopyridin-3-yl)carbamate

• ChemBase ID: 287680
• Molecular Formular: C10H13IN2O2
• Molecular Mass: 320.12689
• Monoisotopic Mass: 320.00217567
• SMILES: O=C(OC(C)(C)C)Nc1cc(I)cnc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cncc(c1)I
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
• InChIKey: LJDJSMUHCDSOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-iodopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-iodopyridin-3-yl)carbamate
• Synonyms: t-Butyl (5-iodopyridin-3-yl)carbamate

Database IDs

• CAS Number: 857266-59-2
• MDL Number: MFCD12407799
• PubChem SID: 180673211
• PubChem CID: 45790100

CALCULATED PROPERTIES

• Acid pKa: 12.240154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.594954
• LogD (pH = 7.4): 2.5954664
• Log P: 2.595479
• Molar Refractivity: 67.5558 cm^3
• Polarizability: 25.781942 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%