3-[(3-AMINO-4-METHYLAMINO-BENZOYL)-PYRIDIN-2-YL-AMINO]-PROPIONIC ACID ETHYL ESTER

Iupac Name：ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate

Molecular Weight：342.4

Modify Date.: 2022-12-12 20:31

Introduction: Alzheimer's disease therapeutic, Co Q10 analog, antioxidant 3-[(3-AMINO-4-METHYLAMINO-BENZOYL)-PYRIDIN-2-YL-AMINO]-PROPIONIC ACID ETHYL ESTERSupplier View more+

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1. Names and Identifiers

1.1 Name: 3-[(3-AMINO-4-METHYLAMINO-BENZOYL)-PYRIDIN-2-YL-AMINO]-PROPIONIC ACID ETHYL ESTER
1.2 Synonyms: (3R)-3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-4-(2,4,5-trifluorophenyl)butanoic acid (3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid (3R)-N-(tert-Butoxycarbonyl)-3-amino-4-(2,4,5- 3-[(3-AMINO-4-METHYLAMINOBENZOYL)PYRIDIN-2-YLAMINO]PROPIONIC ACID ETHYL ESTE 3-[(3-amino-4-methylamino-benzoyl)pyridin-2-yl-amino]-propionic acid ethyl ester 3-[3-Amino-4-(methylamino)-N-(2-pyridyl)benzamido]propionic Acid Ethyl Ester 3-[3-aMino-4-(MethylaMinobenzoyl)-pyridin-2-ylaMni] propionic acid ethyl ester 3-amino-4-methylamino-benzoic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide ALA002 Benzenebutanoic acid, Β-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluoro-, (ΒR)- Dabigatran InterMediate Dabigatran Intermediate 1 Ethyl 3-(3-amino-4-(methylamino)-N-(pyridin-2-yl)benzamido)propanoate ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propanoate ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propionate Ethyl 3-[3-Amino-4-(methylamino)-N-(2-pyridyl)benzamido]propionate ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate Ethyl 3-{1-[3-aMino-4-(MethylaMino)-phenyl]-N-(pyridin-2-yl)-forMaMido}-propanoate Ethyl N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-Β-alaninate Ethyl N-[3-aMino-4-(MethylaMino)benzoyl]-N-pyridin-2-yl-beta-alaninate Ethyl N-[3-amino-4-(methylamino)benzoyl]-N-pyridin-2-yl-Β-alaninate N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-Alanine,ethylester trifluorophenyl)butanoic Acid Β-Alanine, N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-, ethyl ester

1.3 CAS No.: 212322-56-0

1.4 CID: 11982993

1.5 EINECS(EC#): 606-728-0

1.6 Molecular Formula: C18H22N4O3 (isomer)

1.7 Inchi: InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3

1.8 InChkey: PCPATNZTKBOKOY-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)CCN(C(=O)C1=CC(N)=C(NC)C=C1)C1=CC=CC=N1

1.10 Isomers Smiles: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)N

2. Properties

2.1 Density: 1.261±0.06 g/cm3(Predicted)

2.1 Melting point: 104.0 to 108.0 °C

2.1 Boiling point: 576.2±50.0 °C(Predicted)

2.1 Refractive index: 1.64

2.1 Flash Point: 576.155 °C at 760 mmHg

2.1 Precise Quality: 342.16900

2.1 PSA: 97.55000

2.1 logP: 2.95970

2.1 Appearance: Not Available

2.2 Color/Form: Powder

2.3 pKa: 5.37±0.11(Predicted)

2.4 StorageTemp: under inert gas (nitrogen or Argon) at 2–8 °C

3. Use and Manufacturing

3.1 Usage: Alzheimer's disease therapeutic, Co Q10 analog, antioxidant 3-[(3-AMINO-4-METHYLAMINO-BENZOYL)-PYRIDIN-2-YL-AMINO]-PROPIONIC ACID ETHYL ESTERSupplier

4. Safety and Handling

4.1 Specification: ?3-[(3-amino-4-methylamino-benzoyl)pyridin-2-yl-amino]-propionic acid ethyl ester , its cas register number 212322-56-0. It also can be called?beta-Alanine, N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-, ethyl ester?; and Ethyl N-[3-amino-4-(methylamino)benzoyl]-N-pyridin-2-yl-beta-alaninate .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

212322-56-0Total: 6 Synthesis Route

96-99-1 244 Suppliers

212322-56-0 229 Suppliers

Literatures:
WO2013/111163 A2, ;
Yield: null

82357-48-0 22 Suppliers

212322-56-0 229 Suppliers

Literatures:
Journal of Medicinal Chemistry, , vol. 45, # 9 p. 1757 - 1766
Yield: null

41263-74-5 136 Suppliers

212322-56-0 229 Suppliers

Literatures:
Journal of Medicinal Chemistry, , vol. 45, # 9 p. 1757 - 1766
Yield: null

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7. Precursor and Product

precursor:

1187067-68-0

82357-48-0

96-99-1

41263-74-5

429659-01-8

1187067-71-5

product :

872728-81-9

1307233-94-8

211915-84-3

872728-84-2

211915-06-9

8. Other Information

8.0 Uses: Alzheimer's disease therapeutic, Co Q10 analog, antioxidant

8.1 Uses: Ethyl 3-(3-amino-4-(methylamino)-N-(pyridin-2-yl)benzamido)propanoate is the impurity of Dabigatran (D100090), which is a nonpeptide, direct thrombin inhibitor and is antithrombotic.

9. Computational chemical data

Molecular Weight: 342.4g/mol
Molecular Formula: C₁₈H₂₂N₄O₃
Compound Is Canonicalized: True
XLogP3-AA: 1.7
Exact Mass: 342.16919058
Monoisotopic Mass: 342.16919058
Complexity: 446
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 97.6
Heavy Atom Count: 25
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAjhmgY/+JPIFACoAjf3fACCgCk1AiAJ2KE4dNiIYPrAnZGWIQhqlwLIyacciQCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

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3-[(3-Amino-4-methylaminobenzoyl)pyridin-2-ylamino]propionic acid ethyl ester CAS NO.212322-56-0