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API & reference standards

Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]

Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino] is listed in the API and reference-standard collection under CAS 872728-81-9. Its represented structure has formula C35H45N7O8S and a calculated molecular weight of 723.85 g/mol.

2D chemical structure

O O N H H N N H N O N O O N N S O O O H

Chemical identity

Catalog name
Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]
Common name
Not available
Chemical name
ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid
CAS
872728-81-9
SMILES
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
InChI
InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
InChIKey
XETBXHPXHHOLOE-UHFFFAOYSA-N
Associated API
Dabigatran Etexilate Mesilate

Record ID: A464713d04844

Computed properties

C35H45N7O8S Molecular formula
723.853 g/molMolecular weight
723.305 DaMonoisotopic exact mass
205.9 ŲTopological polar surface area
5.3163 Calculated LogP (Wildman–Crippen)
194.5732 cm³/molMolar refractivity (Wildman–Crippen)
11 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 10 20 30 40 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight723.85395.58
Calculated LogP (Wildman–Crippen)5.316391.61
Topological polar surface area205.995.70
Hydrogen-bond acceptors1194.67
Hydrogen-bond donors489.70
Rotatable bonds (strict)1596.72

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC35H45N7O8Sdimensionless
Molecular weight723.853g/mol
Monoisotopic exact mass723.305Da
Topological polar surface area205.9Ų
Calculated LogP (Wildman–Crippen)5.3163dimensionless
Molar refractivity (Wildman–Crippen)194.5732cm³/mol
Hydrogen-bond acceptors11count
Hydrogen-bond donors4count
Rotatable bonds (strict)15count
Heavy atoms51count
Heteroatoms16count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3714fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area297.1807Ų
Valence electrons274count
Radical electrons0count
Bertz complexity1,873.3579index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]

PDE, HBEL and impurity assessment for Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]

For a substance-specific assessment, request a PDE report for Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino] or explore HBEL derivation for Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino] and qualification of impurities related to Dabigatran Etexilate Mesilate 872728-81-9 Ethyl 3-[[3-Amino-4-(methylamino)benzoyl]-(2-pyridyl)amino].

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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