4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol hydrochloride

• ChemBase ID: 104445
• Molecular Formular: C19H26ClNO2
• Molecular Mass: 335.86824
• Monoisotopic Mass: 335.16520676
• SMILES: Cl.CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
• Canonical SMILES: CC(NC(C(c1ccc(cc1)O)O)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C19H25NO2.ClH/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17;/h3-7,10-15,19-22H,8-9H2,1-2H3;1H
• InChIKey: CLJHABUMMDMAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol hydrochloride
• IUPAC Traditional name: nylidrin hydrochloride
• Synonyms: Nylidrin hydrochloride; Dilatol Hydrochloride; Arlidin Hydrochloride; Buphenine Hydrochloride; Dilatyl; p-Hydroxy-alpha-(1-((1-Methyl-3-Phenylpropyl)amino)ethyl)benzyl Alcohol Hydrochloride; NYLIDRIN; 布酚宁 盐酸盐

Database IDs

• CAS Number: 849-55-8
• EC Number: 212-701-0
• MDL Number: MFCD00035085
• PubChem SID: 24277789; 162092721
• PubChem CID: 5702098

CALCULATED PROPERTIES

• Acid pKa: 9.249612
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6829091
• LogD (pH = 7.4): 1.5411584
• Log P: 3.0538087
• Molar Refractivity: 90.0556 cm^3
• Polarizability: 35.509747 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen
• RTECS: DO8300000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Grade: analytical standard, for drug analysis

DETAILS

MP Biomedicals - 02155963

Hydrochloride Purity: 95% β-Adrenergic receptor agonist

Sigma Aldrich - N3261

Biochem/physiol Actions
β-肾上腺素激动剂；外周血管舒张剂。