1-[2-amino-5-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 40388
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c1(cc(N2CCCC2)ccc1N)C(=O)C
• Canonical SMILES: CC(=O)c1cc(ccc1N)N1CCCC1
• InChI: InChI=1S/C12H16N2O/c1-9(15)11-8-10(4-5-12(11)13)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
• InChIKey: LAXMYAGCDPTAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 1-[2-Amino-5-(1-pyrrolidinyl)phenyl]-1-ethanone; 1-[2-Amino-5-pyrrolidin-1-ylphenyl]ethan-1-one; 2'-Amino-5'-(pyrrolidin-1-yl)acetophenone

Database IDs

• CAS Number: 56915-84-5
• MDL Number: MFCD08443939
• PubChem SID: 162045151
• PubChem CID: 10750731

CALCULATED PROPERTIES

• Acid pKa: 16.252356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.404798
• LogD (pH = 7.4): 1.855575
• Log P: 1.8658087
• Molar Refractivity: 63.1308 cm^3
• Polarizability: 22.97798 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%