{2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}methyl 5-bromopyridine-3-carboxylate

• ChemBase ID: 104412
• Molecular Formular: C24H26BrN3O3
• Molecular Mass: 484.38554
• Monoisotopic Mass: 483.11575371
• SMILES: COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13
• Canonical SMILES: COC12CC(COC(=O)c3cncc(c3)Br)CN(C1Cc1c3c2cccc3n(c1)C)C
• InChI: InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3
• InChIKey: YSEXMKHXIOCEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}methyl 5-bromopyridine-3-carboxylate
• IUPAC Traditional name: {2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}methyl 5-bromopyridine-3-carboxylate
• Synonyms: 5-Bromonicotinic acid 10-methoxy-1,6-dimethylergoline-8-methanol ester; NICERGOLINE

Database IDs

• CAS Number: 27848-84-6
• EC Number: 248-694-6
• PubChem SID: 162091626
• PubChem CID: 4475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1122493
• LogD (pH = 7.4): 2.885367
• Log P: 3.695325
• Molar Refractivity: 123.2974 cm^3
• Polarizability: 48.515564 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: KE6341000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02155824

(5-Bromonicotinic acid 10-methoxy-1,6-dimethylergoline-8-methanol ester) Free Acid Purity: ~98% An α-adrenergic