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Dabigatran-[13C6]

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General Information
Catalog: BLP-002405
CAS: 1210608-88-0
Molecular Formula: C19[13C]6H25N7O3
Molecular Weight: 477.5

Chemical Structure

Description	Dabigatran-[13C6], is the labelled analogue of Dabigatran. Dabigatran is an anticoagulant used to treat and prevent blood clots and to prevent stroke in people with atrial fibrillation.
Synonyms	N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine-13C6; Dabigatran 13C6; N-[2-({[4-Carbamimidoyl(13C6)phenyl]amino}methyl)-1-methyl-1H-benzimidazole-5-carbonyl]-N-pyridin-2-yl-beta-alanine
IUPAC Name	3-[[2-[[(4-carbamimidoyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CAS	211914-51-1 (unlabelled)
Canonical SMILES	CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)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)/i5+1,6+1,8+1,9+1,16+1,18+1
InChI Key	YBSJFWOBGCMAKL-WLDHFFRPSA-N
Melting Point	>253°C (dec.)
Purity	95% (CP); 95% atom 13C
Solubility	Soluble in Aqueous Acid
Appearance	White to Off-white Solid
Storage	Store at -20°C, under inert atmosphere