dabigatran ethyl ester hydrochloride

dabigatran ethyl ester hydrochloride

CAS: 211914-50-0

Formula: C27H30ClN7O3

SMILES: Cl.CCOC(=O)CCN(C(=O)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1)C1=NC=CC=C1

IUPAC: ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate hydrochloride

InChI: InChI=1S/C27H29N7O3.ClH/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H

Composition: C (60.50%), H (5.64%), Cl (6.61%), N (18.29%), O (8.95%)

Molar Mass: 536.03

Atom Count: 68

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	535.2098656
Formal Charge	0
FSP3	0.22
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
InChIKey	FHWBKCGBULSVFO-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	152.78
Topological Polar Surface Area	139.22
Polarizability	54.36
Ring Count	4
Rotatable Bond Count	11

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Purity	LeadTime	CAS		UnitPrice
99%	<10 Days	211914-50-0		Quote Only