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(8beta)-N-[(2S)-1-Hydroxy-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide | CAS No. 113-42-8

(8beta)-N-[(2S)-1-Hydroxy-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

Basic Information

Chemical_Structure_Of

CAS Number

113-42-8

Molecular Formula

C20H25N3O2

Molecular Weight

339.44 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

475.4°C (rough estimate)

Refractive Index

1.6650 (estimate)

Specific Rotation

D20 -45° (c = 0.4 in pyridine)

SMILES

CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C

InChI

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

InChIKey

UNBRKDKAWYKMIV-QWQRMKEZSA-N

LogP

1.9247000000000003

Topological Polar Surface Area

68.36 Å²

Hydrogen Bond Donor/Acceptor

3 / 5

Complexity

549

Synonyms & References

English

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Ergotyl
Lopac0_000794
9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide
GTPL150
Methergine
D08207
Methylergometrinum [INN-Latin]
9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide
Q424477
NS00023683
NCGC00017258-08
CHEMBL1201356
Tox21_110809_1
(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
D-LYSERGIC ACID-D-1-HYDROXYBUTYLAMIDE-2
ERGOLINE-8BETA-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((S)-1-(HYDROXYMETHYL)PROPYL)-6-METHYL-
D-Lysergic acid-(+)-butanolamide-(2)
BRD-K34685430-050-04-2
Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))-
SDCCGSBI-0050771.P005
Lysergamide, N-((S)-1-(hydroxymethyl)propyl)-
D-lysergic acid 1-butanolamide
BRD-K34685430-050-06-7
KBio2_003311
DivK1c_000357
Biomol-NT_000154
EINECS 204-027-0
9,10-Didehydro-N-(1-(hydroxymethyl)-propyl)-D-lysergamide
(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
Methylergometrinum (INN-Latin)

MDL Number

MFCD00242879

Related Compounds

1,3-Dibromo-2,4-dichloro-5-fluorobenzene structure

1,3-Dibromo-2,4-dichloro-5-fluorobenzene

CAS Number: 1000573-45-4

Molecular Formula: C6HFCl2Br2

N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-beta-alanine structure

N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-beta-alanine

CAS Number: 103687-96-3

Molecular Formula: C17H19NO5S

5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]cytidine structure

5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]cytidine

CAS Number: 112897-99-1

Molecular Formula: C30H31N3O7

Darunavir-d9 structure

Darunavir-d9

CAS Number: 1133378-37-6

Molecular Formula: C27H28D9N3O7S

2-Bromo-3-isopropoxypyridine structure

2-Bromo-3-isopropoxypyridine

CAS Number: 113503-65-4

Molecular Formula: C8H10BrNO

Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate structure

Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate

CAS Number: 116543-91-0

Molecular Formula: C11H7FO4

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-6-chromanecarbonitrile structure

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-6-chromanecarbonitrile

CAS Number: 121055-10-5

Molecular Formula: C17H17NO4

Methyl 5-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate structure

Methyl 5-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate

CAS Number: 1263059-26-2

Molecular Formula: C8H6ClN3O2

8-Bromoisoquinolin-1-amine structure

8-Bromoisoquinolin-1-amine

CAS Number: 1337879-85-2

Molecular Formula: C9H7BrN2

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Supplier Information

TianJinKaiYiHuaGongAn

CAS Number: 113-42-8

Shanghai Hansi Chemical Co., Ltd.

CAS Number: 113-42-8

ShenZhenZhenJiangShengWuJiShu Co Ltd

CAS Number: 113-42-8

BeiJingShengBangShengWuYiYao Technology Co Ltd

CAS Number: 113-42-8