Basic information
- CAS
480449-84-1- Standard SMILES
CCOC(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1- InChIKey
STWAQGKVYHZJCJ-GARJFASQSA-N- Molecular formula
- C14H26N2O4
- Average molar mass
- 286.37 g/mol
- Monoisotopic mass
- 286.18925731
Names & identifiers
- Preferred name
- ethyl (1S,3R,4S)-4-amino-3-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylate
- IUPAC
- ethyl (1S,3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
- English name
- (1S,3R,4S)-4-Amino-3-(Boc-amino)-cyclohexane-carboxylic acid ethyl ester
- Molecular formula
- C14H26N2O4
- Molecular weight
- 286.37
Names & synonyms
Ethyl (1S,3R,4S)-4-amino-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylateethyl (1S,3R,4S)-4-amino-3-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylateRefChem:592900103-683-4480449-84-1(1S,3R,4S)-4-Amino-3-(Boc-amino)-cyclohexanecarboxylic acid ethyl esterMFCD22190459(1S,3R,4S)-Ethyl 4-amino-3-((tert-butoxycarbonyl)amino)cyclohexanecarboxylateCS-0056354ethyl (1S,3R,4S)-4-amino-3-((tert-butoxycarbonyl)amino)cyclohexane-1-carboxylateethyl (1S,3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate(1S,3R,4S)-ethyl 4-aMino-3-(tert-butoxycarbonylaMino)cyclohexanecarboxylate
Show more names
Edoxaban Impurity 79Ethyl (1S,3R,4S)-4-Amino-3-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylateCyclohexanecarboxylic acid, 4-amino-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester, (1S,3R,4S)-
Ethyl (1S,3R,4S)-4-amino-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylate(1S,3R,4S)-4-Amino-3-(Boc-amino)-cyclohexane-carboxylic acid ethyl esterEdoxaban Impurity N77SCHEMBL765476DTXSID40580997STWAQGKVYHZJCJ-GARJFASQSA-NFUA44984(1S,3R,4S)-4-Amino-3-(Boc-amino)-cyclohexanecarboxylicacidethylester-A13801
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 393 · 393.0±42.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 11.88 · 11.88±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, 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-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl (1S,3R,4S)-4-Amino-3-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylate is an intermediate in the synthesis of Edoxaban-d6 (E555522), the isotope labelled analog of Edoxaban (E555520); an anticoagulant drug which acts as a direct factor Xa inhibitor.
Suppliers14 total
济南百隆化学有限公司[email protected] · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
Related reactions
2 records
Compound notes
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