Dabigatran

C₂₅H₂₅N₇O₃CAS 211914-51-1471.52 g/mol

Open in Covalent MOL file

Amide Amidine Carboxylic acid Secondary amine

Properties

Molecular formula: C₂₅H₂₅N₇O₃
Molar mass: 471.52 g/mol
Exact mass: 471.2019 Da
Melting point: 276–277 °C
logP: 2.99Crippen estimate
Polar surface area: 150.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 9

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

211914-51-1

SMILES

Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21

InChIKey

YBSJFWOBGCMAKL-UHFFFAOYSA-N

InChI

InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

BIBR 953ZW
BIBR 953
β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-
N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine

Work with Dabigatran

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dabigatran ethyl ester429658-95-778 % similar Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate211915-84-361 % similar Dabigatran etexilate211915-06-958 % similar Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate1408238-40-356 % similar Dabigatran etexilate mesylate872728-81-954 % similar N-(3-Amino-4-(methylamino)benzoyl)-N-2-pyridinyl-beta-alanine ethyl ester212322-56-040 % similar Bendamustine16506-27-737 % similar Bendamustine hydrochloride3543-75-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook