2-amino-1-[4-(dimethylamino)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 87750
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: O=C(c1ccc(cc1)N(C)C)CN.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-12(2)9-5-3-8(4-6-9)10(13)7-11;/h3-6H,7,11H2,1-2H3;1H
• InChIKey: HFOJBHJZWUEQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(dimethylamino)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(dimethylamino)phenyl]ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-(dimethylamino)phenyl)ethanone hydrochloride; 2-Amino-4'-(dimethylamino)acetophenone hydrochloride; 2-Amino-1-[4-(dimethylamino)phenyl]ethan-1-one hydrochloride 98%

Database IDs

• CAS Number: 152278-03-0
• MDL Number: MFCD08689507
• PubChem SID: 162074790
• PubChem CID: 12487190

CALCULATED PROPERTIES

• Acid pKa: 18.746159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1406401
• LogD (pH = 7.4): 0.42561105
• Log P: 0.71480733
• Molar Refractivity: 54.2491 cm^3
• Polarizability: 20.411835 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%