Paspalic acid

HCID 21692
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
5516-88-1
Standard SMILES
CN1CC(C(=O)O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey
RJNCJTROKRDRBW-TZMCWYRMSA-N
Molecular formula
C16H16N2O2
Average molar mass
268.31 g/mol
Monoisotopic mass
268.12117775

Overview

paspalic acid has been reported in Claviceps with data available.

Names & identifiers

Preferred name
Paspalic acid
IUPAC
(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
English name
Ergoline-8-carboxylic acid,8,9-didehydro-6-methyl-
Molecular formula
C16H16N2O2
Molecular weight
268.31

Names & synonyms

Paspalic acid5516-88-1Ergoline-8-carboxylic acid, 8,9-didehydro-6-methyl-P81DUK4Q2L6-Methyl-delta 8,9-ergoline-8-carboxylic acidDTXSID20203672RefChem:858718DTXCID50126163611-233-8UNII-P81DUK4Q2L(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid.DELTA.8-LYSERGIC ACID
Show more names
6-methyl-8,9-didehydroergoline-8-carboxylic acidErgoline-8-carboxylic acid,8,9-didehydro-6-methyl-
SCHEMBL12541920SCHEMBL30424847RJNCJTROKRDRBW-TZMCWYRMSA-NMethylergometrine Maleate Impurity 11AKOS040753434FP177328NS000332566-METHYLERGOL-8-ENE-8-CARBOXYLIC ACID

Database identifiers

CAS
5516-88-1
PubChem CID
21692
DTXSID
DTXSID20203672
UNII
P81DUK4Q2L
EC Number
611-233-8
Nikkaji
J3.278.213B

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
56.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
20

Physicochemical properties

Melting point
245 · 245-247 °C (decomp)
Boiling point
536.1 · 536.1±50.0 °C(Predicted)
Density
1.358 · 1.358±0.06 g/cm3(Predicted)
pka
3.43 · 3.43±0.20(Predicted)
FDA UNII
81 DUK4Q2L · P81DUK4Q2L
Symbol(GHS)
7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H317
Precautionary statements
P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Upstream & downstream products

Suppliers9 total

中梦研（湖北）科技有限公司0717-6300888 18062399888 · [email protected]
淄博容纳生物科技有限公司+86-86-13583358881 +8618560316533 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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