1-[3-amino-4-(methylamino)phenyl]ethan-1-one

• ChemBase ID: 83167
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: O=C(c1cc(c(cc1)NC)N)C
• Canonical SMILES: CNc1ccc(cc1N)C(=O)C
• InChI: InChI=1S/C9H12N2O/c1-6(12)7-3-4-9(11-2)8(10)5-7/h3-5,11H,10H2,1-2H3
• InChIKey: BDFJKWSILZEFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-4-(methylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-4-(methylamino)phenyl]ethanone
• Synonyms: 1-[3-amino-4-(methylamino)phenyl]-1-ethanone; 1-[3-Amino-4-(methylamino)phenyl]ethan-1-one; 3'-Amino-4'-(methylamino)acetophenone

Database IDs

• CAS Number: 18076-19-2
• MDL Number: MFCD03407301
• PubChem SID: 162070286
• PubChem CID: 2779769

CALCULATED PROPERTIES

• Acid pKa: 16.613493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16649741
• LogD (pH = 7.4): 0.17464069
• Log P: 0.17474551
• Molar Refractivity: 51.355 cm^3
• Polarizability: 18.181808 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%