Basic information
- CAS
77482-44-1- Standard SMILES
NC(N)=NCCSC(CC(=O)O)C(=O)O- InChIKey
VKVCLXDFOQQABP-UHFFFAOYSA-N- Molecular formula
- C7H13N3O4S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.06267708
Names & identifiers
- Preferred name
- 2-Guanidinoethylmercaptosuccinic acid
- IUPAC
- 2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid
- English name
- 2-Guanidinoethylmercaptosuccinic acid
- Molecular formula
- C7H13N3O4S
- Molecular weight
- 235.26
Names & synonyms
2-GUANIDINOETHYLMERCAPTOSUCCINIC ACID2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acidButanedioic acid,2-[[2-[(aminoiminomethyl)amino]ethyl]thio]-DL-guanidinoethylmercaptosuccinic acid2-((2-guanidinoethyl)thio)succinic acidCHEMBL560871C7H13N3O4Sorb1704947SCHEMBL1765999BDBM50296412AKOS030570169FG180921
Show more names
GEMSA2-Guanidinoethylthiosuccinic acid2-(2-Guanidinoethylthio)succinic acid2-[(2-Guanidinoethyl)thio]succinic acid(2-Guanidinoethylthio)succinic acid, GEMSA(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID 99+%2-[(2-carbaMiMidaMidoethyl)sulfanyl]succinicacid
GUANIDINOETHYLMERCAPTO-SUCCINIC ACIDDB-261041HY-1181202-(2-guanidinoethylsulfanyl)butanedioic acidG91269T218432-GUANIDINOETHYLMERCAPTOSUCCINIC ACID (GEMSA)2-{[2-(Carbamimidoylamino)ethyl]sulfanyl}butanedioic acid
Database identifiers
- CAS
77482-44-1- PubChem CID
- 3464
- DTXSID
DTXSID90868439- ChEMBL
CHEMBL560871- Nikkaji
- J410.680F
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 180 °C · ~180 °C (dec.)
- Boiling point
- 412.877 · 412.877±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.598 · 1.598±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- form
- White solid
- pka
- 3.483 · 3.483±0.23(predicted)
- color
- white
- Water Solubility
- water: soluble
- InChI
- 1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)
- InChIKey
- VKVCLXDFOQQABP-UHFFFAOYSA-N
- SMILES
- S(C(CC(=O)O)C(=O)O)CCN=C(N)N
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 77 · NA.77
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesGEMSA is a potent inhibitor of enkephalin convertase (Ki=8.8 nM). GEMSA elicites analgesia[1].
Suppliers11 total
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
BOC Sciences16314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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