1-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-9-yl]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol

• ChemBase ID: 157625
• Molecular Formular: C36H43N3O7
• Molecular Mass: 629.74252
• Monoisotopic Mass: 629.31010073
• SMILES: COc1ccccc1OCCNCC(Cn1c2ccccc2c2c1cccc2OCC(CNCCOc1ccccc1OC)O)O
• Canonical SMILES: COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1n2CC(CNCCOc1ccccc1OC)O)O
• InChI: InChI=1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)24-39-29-11-4-3-10-28(29)36-30(39)12-9-17-35(36)46-25-27(41)23-38-19-21-45-34-16-8-6-14-32(34)43-2/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
• InChIKey: BUCQRVKKTLMWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-9-yl]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
• IUPAC Traditional name: 1-[4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)carbazol-9-yl]-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
• Synonyms: Carvedilol Related Compound A (USP); Carvedilol impurity A (PhEur); 1-{{9-{2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propyl}-9H-carbazol-4-yl}oxy}-3-{[2-(2-methoxyphenoxy)ethyl]amino}-2-propanol

Database IDs

• CAS Number: 1198090-73-1
• MDL Number: MFCD20264905
• PubChem SID: 162251762
• PubChem CID: 71312558

CALCULATED PROPERTIES

• Acid pKa: 13.926155
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.937138
• LogD (pH = 7.4): 0.89732945
• Log P: 4.1401706
• Molar Refractivity: 176.2367 cm^3
• Polarizability: 71.93602 Å^3
• Polar Surface Area: 115.6 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H411
• GHS Precautionary statements: P273-P280
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85.0% (HPLC)
• Impurities: ≤15.0% related substances; ≤5.0% solvents; ≤5.0% water
• Empirical Formula (Hill Notation): C36H43N3O7