Basic information
- CAS
121785-72-6- Standard SMILES
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1- InChIKey
KXNPVXPOPUZYGB-MXSMSXNCSA-N- Molecular formula
- C23H36N6O5S
- Average molar mass
- 508.6 g/mol
- Monoisotopic mass
- 508.24678944
Names & identifiers
- Preferred name
- Argatroban anhydrous, (21S)-
- IUPAC
- (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
- English name
- 21S-Argatroban
- Molecular formula
- C23H36N6O5S
- Molecular weight
- 508.63
Names & synonyms
121785-72-621S-Argatroban anhydrous4YBM839JACArgatroban anhydrous, 21S-2-Piperidinecarboxylic acid, 1-((2S)-5-((aminoiminomethyl)amino)-1-oxo-2-((((3S)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2R,4R)-ARGATROBAN ANHYDROUS, (21S)-RefChem:107718121S-ArgatrobanUNII-4YBM839JACArgatroban Impurity 42CHEMBL502016(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
Show more names
Agaquban 21S(S)-ArgatrobanArgatroban Impurity 79(2R,4R)-1-[(2S)-5-[(AMinoiMinoMethyl)aMino]-1-oxo-2-[[[(3S)-1,2,3,4-tetrahydro-3-Methyl-8-quinolinyl]sulfonyl]aMino]pentyl]-4-Methyl-2-piperidinecarboxylic Acid2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[[(3S)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-, (2R,4R)-(2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[[(3S)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid (ACI)
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 887
Physicochemical properties
- FDA UNII
- 4 YBM839JAC · 4YBM839JAC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H332-H312-H319
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H332-H312-H319
- Precautionary statements
- P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesThe 21S-stereoisomer
Suppliers26 total
怀化元研达生物技术有限责任公司18711085600 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
深圳市洛克医药科技有限公司13128912434 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…