2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethanimidic acid

• ChemBase ID: 105397
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: CC(C)NCC(O)COc1ccc(CC(=N)O)cc1
• Canonical SMILES: OC(COc1ccc(cc1)CC(=N)O)CNC(C)C
• InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
• InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethanimidic acid
• IUPAC Traditional name: atenolol
• Synonyms: 4-[2'-Hydroxy-3'-(isopropylamino)-propoxy]phenylacetamide; ATENOLOL

Database IDs

• CAS Number: 29122-68-7
• EC Number: 249-451-7
• PubChem SID: 162092404
• PubChem CID: 2249

CALCULATED PROPERTIES

• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9609182
• LogD (pH = 7.4): -1.5340633
• Log P: -1.1641346
• Molar Refractivity: 84.4419 cm^3
• Polarizability: 29.047268 Å^3
• Acid pKa: 5.3956633

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AC3600000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02190017

Crystalline