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Home Other Building Blocks 561-20-6
561-20-6,MFCD10566883
Catalog No.:AA003OK0

561-20-6 | Cacotheline monohydrate

Pack Size
Purity
Availability
Price(USD)
Quantity
  
200mg
>98.0%(T)
in stock  
$147.00   $103.00
- +
1g
>98.0%(T)
in stock  
$252.00   $176.00
- +
5g
>98.0%(T)
in stock  
$274.00   $192.00
- +
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Technical Information
Catalog Number:
AA003OK0
Chemical Name:
Cacotheline monohydrate
CAS Number:
561-20-6
Molecular Formula:
C21H21N3O7
Molecular Weight:
427.4073
MDL Number:
MFCD10566883
SMILES:
OC(=O)C[C@@H]1OCC=C2[C@H]3[C@@H]1[C@@H]1NC4=C([N+](=O)[O-])C(=O)C(=O)C=C4[C@@]41[C@H](C3)N(C2)CC4
Properties
Properties
 
Form:
Solid  
MP:
>299.85℃  

Computed Properties
 
Complexity:
1050  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
2  
Rotatable Bond Count:
2  
XLogP3:
-3.1  

Literature
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Additional Info:
SDS
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Tags:561-20-6 Molecular Formula|561-20-6 MDL|561-20-6 SMILES|561-20-6 Cacotheline monohydrate