3-[(3-amino-4-methylamino-benzoyl)- pyridin-2-yl-amino]-propionic acid ethyl ester

CAS Number: 212322-56-0

Molecular Formula: C18H22N4O3

Dabigatran Intermediate 1Pradaxa precursorDabigatran Impurity PDabigatran Impurity 17Kinase inhibitor scaffoldThrombin inhibitor SAR

Synonyms

212322-56-0
ethyl 3-(3-amino-4-(methylamino)-N-(pyridin-2-yl)benzamido)propanoate
3-[(3-Amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester
3-[(3-AMINO-4-METHYLAMINOBENZOYL)PYRIDIN-2-YLAMINO]PROPIONIC ACID ETHYL ESTER
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate

View all

3-[(3-amino-4-methylamino-benzoyl)- pyridin-2-yl-amino]-propionic acid ethyl ester Specifications

CAS Number

212322-56-0

Molecular Formula

C18H22N4O3

Molecular Weight

342.4 g/mol

IUPAC Name

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

Canonical SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)N

InChI Key

PCPATNZTKBOKOY-UHFFFAOYSA-N

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

EINECS Number

606-728-0

MDL Number

MFCD09833624

HSN No

2933399090

CAS Number

212322-56-0

Molecular Formula

C18H22N4O3

Molecular Weight

342.4 g/mol

IUPAC Name

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

Canonical SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)N

InChI Key

PCPATNZTKBOKOY-UHFFFAOYSA-N

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

EINECS Number

606-728-0

MDL Number

MFCD09833624

HSN No

2933399090

Molecular Weight

342.4 g/mol

PSA

97.5500

LogP

2.95970

Density

1.262 g/cm3

Boiling Point

576.155ºC at 760 mmHg

Refractive Index

1.64

Safety & Hazard

Classified as a Warning (GHS07/GHS08) Exposure can cause skin irritation (H315) and serious eye irritation (H319) Use appropriate protective equipment, including nitrile gloves and eye protection

Detail 1

Recommended storage is refrigerated at 2–8°C

Detail 2

heat-sensitive and should be kept away from heat sources

Detail 3

Store in a dark place under an inert atmosphere (such as nitrogen or argon)

Detail 4

Hygroscopic (absorbs moisture) and must be kept in a tightly closed, dry container to prevent degradation

212322-56-0
ethyl 3-(3-amino-4-(methylamino)-N-(pyridin-2-yl)benzamido)propanoate
3-[(3-Amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester
3-[(3-AMINO-4-METHYLAMINOBENZOYL)PYRIDIN-2-YLAMINO]PROPIONIC ACID ETHYL ESTER
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate