Basic information
- CAS
80151-77-5- Standard SMILES
COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O- InChIKey
LADVYSUMGRTFSZ-QXFUBDJGSA-N- Molecular formula
- C10H17NO3
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.1208434
Overview
Tussilagine is a member of pyrrolizines.
Names & identifiers
- Preferred name
- Tussilagine
- IUPAC
- methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
- English name
- 1H-Pyrrolizine-1-carboxylic acid, hexahydro-2-hydroxy-2-methyl-, methy l ester, (1S-(1alpha,2alpha,7aalpha))-
- Molecular formula
- C10H17NO3
- Molecular weight
- 199.25
Names & synonyms
TussilagineUNII-N9VOG4YJ1HN9VOG4YJ1HTUSSILAGINE, (-)-1H-Pyrrolizine-1-carboxylic acid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1S-(1alpha,2alpha,7aalpha))-1H-PYRROLIZINE-1-CARBOXYLIC ACID, HEXAHYDRO-2-HYDROXY-2-METHYL-, METHYL ESTER, (1S,2S,7AS)-RefChem:50666(-)-(1S,2S,8S)-1alpha-(METHOXYCARBONYL)-2alpha-HYDROXY-2beta-METHYL-1,2,3,5,6,8-HEXAHYDRO-7H-PYRROLIZINE80151-77-5(-)-TUSSILAGINE91108-33-7methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
Show more names
[1S,7aα,(-)]-Hexahydro-2α-hydroxy-2-methyl-1H-pyrrolizine-1α-carboxylic acid methyl ester1H-Pyrrolizine-1-carboxylic acid, hexahydro-2-hydroxy-2-methyl-, methy l ester, (1S-(1alpha,2alpha,7aalpha))-
C10411Methyl (1S,2S,7aS)-2-hydroxy-2-methylhexahydro-1H-pyrrolizine-1-carboxylate(-)-IsotussilagineAC1L4G3ZCTK5G8948CHEBI:9782orb2279505SCHEMBL29865713
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Boiling point
- 279 · 279.0±35.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 14.19 · 14.19±0.40(Predicted)
- FDA UNII
- 9 VOG4YJ1H · N9VOG4YJ1H
- RIDADR
- 1544 · 1544
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 1544
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Suppliers7 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
Additional notes
DefinitionChEBI: Tussilagine is a member of pyrrolizines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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