methyl 18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride

• ChemBase ID: 105988
• Molecular Formular: C21H27ClN2O3
• Molecular Mass: 390.90368
• Monoisotopic Mass: 390.17102041
• SMILES: Cl.COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12
• Canonical SMILES: COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H
• InChIKey: PIPZGJSEDRMUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride
• IUPAC Traditional name: pseudoyohimbine hydrochloride
• Synonyms: YOHIMBINE HYDROCHLORIDE

Database IDs

• CAS Number: 65-19-0
• EC Number: 200-600-4
• PubChem SID: 162087663
• PubChem CID: 12304060

CALCULATED PROPERTIES

• Acid pKa: 14.676982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09948015
• LogD (pH = 7.4): 1.7400687
• Log P: 2.0986583
• Molar Refractivity: 99.631 cm^3
• Polarizability: 40.114906 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288- 290°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ZG1015000
• European Hazard Symbols: Toxic (T)
• UN Number: 1544
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02195546

Hydrochloride
Crystalline
α₂ -Adrenergic antagonist