3-ethynyl(2H4)aniline

• ChemBase ID: 168066
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: Nc1cc(ccc1)C#C
• Canonical SMILES: C#Cc1cccc(c1)N
• InChI: InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
• InChIKey: NNKQLUVBPJEUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl(^2H₄)aniline
• IUPAC Traditional name: 3-ethynyl(^2H₄)aniline
• Synonyms: (3-Ethynylphenyl)amine-d4; (m-Aminophenyl)acetylene-d4; 1-Amino-3-ethynylbenzene-d4; 3-Acetylenylaniline-d4; 3-Amino-1-ethynylbenzene-d4; 3-Ethynylaniline-d4; 3-Ethynylbenzenamine-d4; m-Ethynylaniline-d4; 3-Ethynylaniline-d4

Database IDs

• PubChem SID: 162262198
• PubChem CID: 71316358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2788833
• LogD (pH = 7.4): 1.2949464
• Log P: 1.2951552
• Molar Refractivity: 35.9307 cm^3
• Polarizability: 14.09058 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate

DETAILS

Toronto Research Chemicals - E685072

Reagent in the preparation of a labelled metabolite of Erlotinib (E625000).