benzyl N-[2-hydroxy(1,2-13C2)ethyl](15N)carbamate

• ChemBase ID: 161747
• Molecular Formular: C10H13NO3
• Molecular Mass: 198.19383857
• Monoisotopic Mass: 198.09328785
• SMILES: c1(COC(=O)[15NH][13CH2][13CH2]O)ccccc1
• Canonical SMILES: O[13CH2][13CH2][15NH]C(=O)OCc1ccccc1
• InChI: InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)/i6+1,7+1,11+1
• InChIKey: SAGINAGERRNGGV-CBEZPVNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[2-hydroxy(1,2-^1^3C₂)ethyl](^1^5N)carbamate
• IUPAC Traditional name: benzyl N-[2-hydroxy(1,2-^1^3C₂)ethyl](^1^5N)carbamate
• Synonyms: N-(2-Hydroxyethyl)carbamic Acid Phenylmethyl Ester-13C2,15N; (2-Hydroxyethyl)carbamic Acid Benzyl Ester-13C2,15N; 2-(Benzyloxycarbonylamino)ethanol-13C2,15N; N-(Benzyloxycarbonyl)ethanolamine-13C2,15N

Database IDs

• PubChem SID: 162255882
• PubChem CID: 57369310

CALCULATED PROPERTIES

• Acid pKa: 14.540132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84704995
• LogD (pH = 7.4): 0.84704995
• Log P: 0.84704995
• Molar Refractivity: 51.8911 cm^3
• Polarizability: 20.226488 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B286082

Intermediate in the production of labelled Lapatinib

REFERENCES

• Kline, T., et al.: Bioorg. Med. Chem. Lett., 19, 1340 (2009)