10-bromo-N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid

• ChemBase ID: 103980
• Molecular Formular: C33H44BrN5O8S
• Molecular Mass: 750.70016
• Monoisotopic Mass: 749.20939639
• SMILES: CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c(Br)[nH]c6c5c(ccc6)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C
• InChI: InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)
• InChIKey: NOJMTMIRQRDZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid
• IUPAC Traditional name: 10-bromo-N-[2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide mesylate
• Synonyms: 2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methyl-propyl)ergotaman-3',6',18-trione methanesulfonate; (+)-BROMOCRIPTINE MESYLATE

Database IDs

• CAS Number: 22260-51-1
• EC Number: 244-881-1
• PubChem SID: 162090896
• PubChem CID: 21868303

CALCULATED PROPERTIES

• Acid pKa: 9.677615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6492515
• LogD (pH = 7.4): 3.8034801
• Log P: 3.8871677
• Molar Refractivity: 165.5124 cm^3
• Polarizability: 65.108116 Å^3
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192°C (dec.)

Safety Information

• Storage Condition: 2-8°C
• RTECS: KE1595000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02153758

Methanesulfonate Salt