1-phenyl-2-[(propan-2-yl)amino]ethan-1-one hydrochloride

• ChemBase ID: 297611
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: CC(C)NCC(=O)c1ccccc1.Cl
• Canonical SMILES: CC(NCC(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-9(2)12-8-11(13)10-6-4-3-5-7-10;/h3-7,9,12H,8H2,1-2H3;1H
• InChIKey: UACQJVIFLNJSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[(propan-2-yl)amino]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)-1-phenylethanone hydrochloride
• Synonyms: 2-(Isopropylamino)acetophenone hydrochloride; 2-(异丙基氨基)苯乙酮盐酸盐

Database IDs

• CAS Number: 38506-97-7
• MDL Number: MFCD18785640
• PubChem SID: 180683142
• PubChem CID: 12861562

CALCULATED PROPERTIES

• Acid pKa: 18.08754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6971191
• LogD (pH = 7.4): 1.0370446
• Log P: 1.8127269
• Molar Refractivity: 53.7625 cm^3
• Polarizability: 21.131262 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%