4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenol hydrochloride

• ChemBase ID: 104597
• Molecular Formular: C17H22ClNO3
• Molecular Mass: 323.81448
• Monoisotopic Mass: 323.12882125
• SMILES: Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)CCNC(C(c1ccc(cc1)O)O)C.Cl
• InChI: InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H
• InChIKey: IDLSITKDRVDKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenol hydrochloride
• IUPAC Traditional name: 4-(2-{[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenol hydrochloride
• Synonyms: RITODRINE HYDROCHLORIDE

Database IDs

• CAS Number: 23239-51-2
• EC Number: 245-514-8
• PubChem SID: 162093040
• PubChem CID: 6603122

CALCULATED PROPERTIES

• Acid pKa: 9.154391
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.4678472
• LogD (pH = 7.4): 0.5068871
• Log P: 1.8155849
• Molar Refractivity: 83.0167 cm^3
• Polarizability: 32.40149 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DO6524000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02156556

Hydrochloride
Purity: 98%