Cas no 113-42-8 (Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)-)

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)- structure
113-42-8 structure
Product Name:Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)-
CAS No:113-42-8
MF:C20H25N3O2
MW:339.431404829025
CID:190733
PubChem ID:8226
Update Time:2025-04-19

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)- Chemical and Physical Properties

Names and Identifiers

    • METHYLERGOMETRINE MALEATE
    • Methylergometrine maleate,[8β(S)]-9,10-Didehydro-N-[1-(hydroxymethyl)propyl]-6-methylergoline-8-carboxamidemaleate
    • Methylergobasine
    • Methylergobrevin
    • Methylergometrin
    • methylergometrine
    • Prestwick_727
    • N-[alpha-(Hydroxymethyl)propyl]-D-lysergamide
    • Partergin
    • METHYLERGONOVINE
    • 9,10-Didehydo-N-[(S)-1-(hydroxymethyl)propyl]-6-methylergoline-8β-carboxamide
    • Ergoline-8-carboxaMide,9,10-didehydro-N-[(1S)-1-(hydroxyMethyl)propyl]-6-Methyl-, (8b)-
    • BSPBio_000527
    • 9,10-Didehydro-N-(1-(hydroxymethyl)-propyl)-D-lysergamide
    • GTPL150
    • Metilergometrinio [INN-Spanish]
    • KBio1_000357
    • DTXSID1023283
    • DB00353
    • H8D
    • Ergoline-8-beta-carboxamide, 9,10-didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-methyl-
    • NCGC00024646-02
    • D-Lysergic acid-(+)-butanolamide-(2)
    • ME 277
    • BPBio1_000581
    • (4R,7R)-N-[(2S)-1-hydroxybutan-2-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
    • Methylergometrine [INN:BAN]
    • CHEBI:92607
    • NCGC00017258-08
    • CHEMBL1201356
    • NCGC00017258-05
    • Spectrum_000263
    • IDI1_000357
    • KBio2_005879
    • (8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide
    • DTXCID303283
    • Q424477
    • Ergotyl (TN)
    • (8.BETA.)-N-((1S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-9,10-DIDEHYDROERGOLINE-8-CARBOXAMIDE
    • D-lysergic acid 1-butanolamide
    • KBioSS_000743
    • Methergen
    • Basofortina
    • ERGOMETRINE MALEATE IMPURITY D [EP IMPURITY]
    • Lysergic acid butanolamide
    • NCGC00017258-04
    • Ergotyl
    • SDCCGSBI-0050771.P005
    • CCG-204878
    • (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • W53L6FE61V
    • HSDB 3364
    • BRD-K34685430-001-01-1
    • Metilergometrinio
    • Biomol-NT_000154
    • G02AB01
    • Spectrum2_000613
    • Tox21_110809
    • METHYLERGONOVINE [MI]
    • Lopac0_000794
    • METHYLERGONOVINE [VANDF]
    • Metilergometrinio (INN-Spanish)
    • BSPBio_002023
    • Methylergobasin
    • Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))-
    • DivK1c_000357
    • Spectrum3_000502
    • UNII-W53L6FE61V
    • Metilergometrina [DCIT]
    • DTXSID00904978
    • Prestwick3_000374
    • 9,10-Didehydro-N-(alpha-(hydroxymethyl)propyl)-6-methyl-ergoline-8-beta-carboxamide
    • D-Lysergic acid-dl-hydroxybutylamide-2
    • D08207
    • SCHEMBL78176
    • BRD-K34685430-050-06-7
    • 113-42-8
    • Methylergonovin
    • AB00514664
    • KBio2_003311
    • Methylergometrinum (INN-Latin)
    • (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
    • Lysergamide, N-((S)-1-(hydroxymethyl)propyl)-
    • KBio2_000743
    • KBio3_001523
    • Methylergometrine (INN)
    • NCGC00017258-12
    • 9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide
    • EINECS 204-027-0
    • Metilergometrina
    • D-LYSERGIC ACID-D-1-HYDROXYBUTYLAMIDE-2
    • N-(alpha-(Hydroxymethyl)propyl)-D-lysergamide
    • Methergine
    • NINDS_000357
    • Spectrum5_001879
    • METHYLERGOMETRINE [WHO-DD]
    • CAS-113-42-8
    • BPBio1_000442
    • Ergometrine, methyl-
    • AB00053497_03
    • EN300-6481358
    • (4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide
    • BRD-K34685430-050-04-2
    • METHYLERGOMETRINE [INN]
    • NS00023683
    • METHYLERGOMETRINE [HSDB]
    • SPBio_000546
    • NCGC00017258-03
    • ERGOLINE-8BETA-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-
    • Methylergometrinum [INN-Latin]
    • 9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide
    • (8BETA)-9,10-DIDEHYDRO-N-((1S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYLERGOLINE-8-CARBOXAMIDE
    • NCGC00017258-06
    • SBI-0050771.P004
    • Tox21_110809_1
    • NCGC00024646-03
    • BDBM50330860
    • Methylergometrinum
    • BRD-K34685430-050-11-7
    • Methergin
    • UNBRKDKAWYKMIV-QWQRMKEZSA-N
    • BRD-K34685430-050-12-5
    • DA-75495
    • Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)-
    • Inchi： 1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
    • InChI Key： UNBRKDKAWYKMIV-QWQRMKEZSA-N
    • SMILES： O=C([C@@H]1C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1)N[C@H](CO)CC

Computed Properties

  • Exact Mass: 339.19500
  • Monoisotopic Mass: 339.19467705g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 4
  • Complexity: 549
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 4
  • XLogP3: nothing
  • Topological Polar Surface Area: 68.4?2

Experimental Properties

  • Density: 1.28±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 172-173 °C (decomposition)
  • Boiling Point: 475.4°C (rough estimate)
  • Flash Point: 339.9±31.5 °C
  • Refractive Index: 1.6650 (estimate)
  • Solubility: Very slightly soluble (0.31 g/l) (25 o C),
  • PSA: 68.36000
  • LogP: 2.25350
  • Specific Rotation: D20 -45° (c = 0.4 in pyridine)
  • Vapor Pressure: 0.0±2.0 mmHg at 25°C

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)- Security Information

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-6481358-0.05g
(4R,7R)-N-[(2S)-1-hydroxybutan-2-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
 113-42-8
0.05g
 $2755.0 2023-05-31

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