Basic information
- CAS
2224-02-4- Standard SMILES
O=C(O)C1CSSC1- InChIKey
AYGMEFRECNWRJC-UHFFFAOYSA-N- Molecular formula
- C4H6O2S2
- Average molar mass
- 150.2 g/mol
- Monoisotopic mass
- 149.98092178
Overview
Asparagusic acid is a sulfur-containing carboxylic acid, a dithiolanecarboxylic acid and a member of dithiolanes. It is a conjugate acid of an asparagusate. It derives from a hydride of a 1,2-dithiolane.
Names & identifiers
- Preferred name
- 1,2-Dithiolane-4-carboxylic acid
- IUPAC
- dithiolane-4-carboxylic acid
- English name
- 1,2-Dithiolane-4-carboxylicacid(6CI,7CI,8CI,9CI)
- Molecular formula
- C4H6O2S2
- Molecular weight
- 150.22
Names & synonyms
Asparagusic acid2224-02-41,2-DITHIOLANE-4-CARBOXYLIC ACIDdithiolane-4-carboxylic acidVAD3XV509RCHEBI:18091DTXSID00176779PH-800/21RefChem:114680DTXCID1099270PH 800/211,2-Dithiolane-4-carboxylicacid(6CI,7CI,8CI,9CI)
Show more names
Asparagusic acid, 10 mM in DMSOgrowth,Asparagusic acid,Parasite,nematocide,asparagus,plant,parasitic,inhibit,inhibitor
Asparagusicacid[1,2]dithiolane-4-carboxylic acidBRN 01121781,2-DITHIOLANE-4-CARBOXYLICACIDUNII-VAD3XV509RASPARAGUSIC ACID [MI]orb1218411orb1309975
Database identifiers
- CAS
2224-02-4- PubChem CID
- 16682
- DTXSID
DTXSID00176779- ChEMBL
CHEMBL3581910- ChEBI
CHEBI:18091- UNII
- VAD3XV509R
- Nikkaji
- J13.270E
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 98.2
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Melting Point75.7 - 76.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 76.5 · 76.5-77.5 °C
- Boiling point
- 323.9 · 323.9±31.0 °C(Predicted)
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 46 mg/mL · DMSO : ≥ 46 mg/mL (306.22 mM)
- form
- Solid
- pka
- 3.88 · 3.88±0.20(Predicted)
- color
- Light yellow to yellow
- InChI
- InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
- InChIKey
- AYGMEFRECNWRJC-UHFFFAOYSA-N
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesAsparagusic acid is a sulfur-containing flavor component produced by Asparagus officinalis Linn., with anti-parasitic effect. Asparagusic acid is a plant growth inhibitor[1][2][3].
Suppliers48 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
江苏南创化学与生命健康研究院有限公司15720605021 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
ChemeGen 中国18818260767 · [email protected]
杭州莱晟生物科技有限公司13456210265 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
上海毕得医药科技股份有限公司
Related reactions
6 records
Compound notes
Loading…