2-phenyl(1-13C)ethan-1-amine

• ChemBase ID: 135123
• Molecular Formular: C8H11N
• Molecular Mass: 122.17229484
• Monoisotopic Mass: 122.0925042
• SMILES: c1ccc(cc1)C[13CH2]N
• Canonical SMILES: N[13CH2]Cc1ccccc1
• InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/i7+1
• InChIKey: BHHGXPLMPWCGHP-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1-^1^3C)ethan-1-amine
• IUPAC Traditional name: 2-phenyl(1-^1^3C)ethanamine
• Synonyms: Phenethyl-1-13C-amine; 苯乙胺-1-13C

Database IDs

• MDL Number: MFCD00084045
• PubChem SID: 162229398
• PubChem CID: 71309101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6221586
• LogD (pH = 7.4): -0.9164991
• Log P: 1.3876754
• Molar Refractivity: 39.2864 cm^3
• Polarizability: 15.517892 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-200 °C(lit.)
• Density: 0.970 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 122.17 by atom % calculation
• Linear Formula: C6H5CH213CH2NH2

DETAILS

Sigma Aldrich - 605298

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.