CAS
94108-86-8 Purity
96%
94108-86-8 Purity
96%
![2-Naphthalenesulfonicacid,7-[[3-(acetylamino)benzoyl]amino]-4-hydroxy-3-[2-[2-methyl-4-[2-(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-,sodium salt](https://resource.alfa-chemistry.com/structure/94108-93-7.gif)
![3-[[4-[[4-[Ethyl[(4-sulphophenyl)methyl]amino]phenyl]azo]-1-naphthyl]azo]benzenesulphonic acid,sodium salt](https://resource.alfa-chemistry.com/structure/94109-01-0.gif)
![Sodium 4-chloro-3-[4,5-dihydro-4-[(2-hydroxy-4-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonate](https://resource.alfa-chemistry.com/structure/94109-02-1.gif)
Inquiry Basket
Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate
CAS
94108-94-8
Catalog Number
ACM94108948
Category
Other Products
Molecular Weight
553.320140 [g/mol]
Molecular Formula
C20H21BrN6O8
If you have any other questions or need other size, please get a quote.
- Product Description
- Case Study
- Custom Reviews
- Custom Q&A
- Synthetic Use
- Related Resources
Specification
Synonyms
EINECS 302-431-2, Methyl N-(5-(acetylamino)-4-((2-bromo-4,6-dinitrophenyl)azo)-2-ethoxyphenyl)beta-alaninate, 94108-94-8
IUPAC Name
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-ethoxyanilino]propanoate
Canonical SMILES
CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C)NCCC(=O)OC
InChI Key
PBUMZYFAPJBJMW-UHFFFAOYSA-N
Boiling Point
766.1ºC at 760mmHg
Flash Point
417.1ºC
Density
1.6g/cm³
EC Number
302-431-2
Exact Mass
552.06000
H-Bond Acceptor
11
H-Bond Donor
2
What is the molecular formula of Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
The molecular formula is C20H21BrN6O8.
When was the structure of Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate created?
The structure was created on August 20, 2009.
What is the IUPAC name of Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
The IUPAC name is methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-ethoxyanilino]propanoate.
What is the InChIKey for Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
The InChIKey is PBUMZYFAPJBJMW-UHFFFAOYSA-N.
How many hydrogen bond donor counts does Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate have?
It has 2 hydrogen bond donor counts.
What is the rotatable bond count of Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
The rotatable bond count is 10.
What is the exact mass of Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
The exact mass is 552.06042 g/mol.
How many defined atom stereocenter counts are there in Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
There are 0 defined atom stereocenter counts.
What is the topological polar surface area value of Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate?
The topological polar surface area value is 193 Ų.
Is the compound Methyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate canonicalized?
Yes, the compound is canonicalized.
Recommended Products
CAS
94108-88-0 Purity
96%
94108-88-0 Purity
96%
![1,3,5-Triazine-2,4,6-triyltris[[(methoxymethyl)imino]methylene]trimethacrylate](https://resource.alfa-chemistry.com/structure/94108-95-9.gif)
CAS
94108-95-9 Purity
96%
94108-95-9 Purity
96%
