tert-butyl N-[(1,2,3,4,5,6-13C6)phenyl]carbamate

• ChemBase ID: 163249
• Molecular Formular: C11H15NO2
• Molecular Mass: 199.19822903
• Monoisotopic Mass: 199.13040775
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13cH]1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[13c]1[13cH][13cH][13cH][13cH][13cH]1)OC(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)/i4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: KZZHPWMVEVZEFG-VFESMUGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1,2,3,4,5,6-^1^3C₆)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1,2,3,4,5,6-^1^3C₆)phenyl]carbamate
• Synonyms: N-Phenyl-carbamic Acid-13C6 1,1-Dimethylethyl Ester; N-BOC-aniline-13C6; tert-Butyl N-Phenylurethane-13C6; tert-Butyl N-Phenylcarbamate-13C6; tert-Butyl Phenylcarbamate-13C6; N-(tert-Butoxycarbonyl)aniline-13C6

Database IDs

• CAS Number: 176850-21-8
• PubChem SID: 162257384
• PubChem CID: 10703147

CALCULATED PROPERTIES

• Acid pKa: 13.024924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.884207
• LogD (pH = 7.4): 2.884206
• Log P: 2.884207
• Molar Refractivity: 56.3502 cm^3
• Polarizability: 21.420273 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B690537

Protected, labelled Aniline.