methyl (7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylate

• ChemBase ID: 53101
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: [nH]1cc2C[C@H]3N(CC(CC3c3cccc1c23)C(=O)OC)CC=C
• Canonical SMILES: C=CCN1CC(CC2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)OC
• InChI: InChI=1S/C19H22N2O2/c1-3-7-21-11-13(19(22)23-2)8-15-14-5-4-6-16-18(14)12(10-20-16)9-17(15)21/h3-6,10,13,15,17,20H,1,7-9,11H2,2H3/t13?,15?,17-/m1/s1
• InChIKey: IACRGBGBDYCBKO-PUJMQQBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
• IUPAC Traditional name: methyl (7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
• Synonyms: 6-(2-Propenyl)-ergoline-8-carboxylic acid methyl ester

Database IDs

• CAS Number: 72821-79-5
• MDL Number: MFCD07368166
• PubChem SID: 162057864
• PubChem CID: 46912075

CALCULATED PROPERTIES

• Acid pKa: 17.058826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6800622
• LogD (pH = 7.4): 2.4190316
• Log P: 2.9935257
• Molar Refractivity: 90.7807 cm^3
• Polarizability: 36.324097 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%