bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulfuric acid

• ChemBase ID: 133912
• Molecular Formular: C22H36N2O10S
• Molecular Mass: 520.59364
• Monoisotopic Mass: 520.20906636
• SMILES: CC(C)NCC(c1cc(cc(c1)O)O)O.CC(C)NCC(c1cc(cc(c1)O)O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC(c1cc(O)cc(c1)O)CNC(C)C.OC(c1cc(O)cc(c1)O)CNC(C)C
• InChI: InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
• InChIKey: MKFFGUZYVNDHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulfuric acid
• IUPAC Traditional name: bis(orciprenaline); sulfuric acid
• Synonyms: bis(5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol); sulfuric acid; Metaproterenol hemisulfate salt; Orciprenaline Sulfate; metaproterenol sulfate

Database IDs

• CAS Number: 5874-97-5
• EC Number: 227-539-6
• MDL Number: MFCD00058303
• PubChem SID: 24278539; 162228189
• PubChem CID: 441333

CALCULATED PROPERTIES

• Acid pKa: 8.841109
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.091526
• LogD (pH = 7.4): -0.94034237
• Log P: 0.21496195
• Molar Refractivity: 58.3977 cm^3
• Polarizability: 22.886492 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.083

Safety Information

• RTECS: DO2275000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: human ... ADRB2(154)

Product Information

• Purity: 95%
• Salt Data: sulfate

DETAILS

Sigma Aldrich - M2398

Biochem/physiol Actions
β2-adrenoceptor agonist