Bendamustine Monohydroxy Acid Ethyl Ester

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CAS Number

898224-95-8

Synonyms

Ethyl 4- (5- ((2-chloroethyl) (2-hydroxyethyl) amino) -1-methyl-1H-benzo[d]imidazol-2-yl) butanoate

Molecular Formula

C18H26ClN3O3

Molecular Weight

367.88

API Name

Bendamustine

Chemical Information

5-[(2-Chloroethyl)(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic Acid Ethyl Ester

CAS Number	898224-95-8
PubChem CID	88993036
IUPAC Name	ethyl 4-[5-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
Molecular Formula	C18H26ClN3O3
Molecular Weight	367.9
XLogP	2.3
Topological Polar Surface Area	67.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	25
Formal Charge	0
Complexity	413

SMILES

CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCO)CCCl

InChI

InChI=1S/C18H26ClN3O3/c1-3-25-18(24)6-4-5-17-20-15-13-14(7-8-16(15)21(17)2)22(10-9-19)11-12-23/h7-8,13,23H,3-6,9-12H2,1-2H3

InChIKey

HYJTZPVNEXQTBH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 898224-95-8

CID: 88993036

Formula: C18H26ClN3O3

MW: 367.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	367.9
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	367.1662694
Monoisotopic Mass	367.1662694
Topological Polar Surface Area	67.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	413
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-B01135-01	Bendamustine Ethyl Ester
AR-B01142-01	Bendamustine Nitro Ethyl Ester Impurity
AR-B01122-01	Bendamustine Mannitol Ester
AR-B01144-01	Bendamustine Methyl Ester
AR-B01116-01	Bendamustine Isopropyl Ester Impurity
AR-E01156-01	Eicosapentaenoic Acid Ethyl Ester
AR-D02077-01	Docosahexaenoic Acid Ethyl Ester
AR-C05853-01	(-) -Camphorsulfonic Acid Ethyl Ester
AR-F09790-01	Phytanic Acid Ethyl Ester
AR-F01147-01	Stearidonic Acid Ethyl Ester

Catalog	Name
IBA33159-01	Nalidixic acid ethyl ester
FP27361-01	Pyruvic acid ethyl ester
FL45827-01	Linolenic acid ethyl ester
HY-B0747-01	Eicosapentaenoic acid ethyl ester
469799-01	γ-Linolenic Acid Ethyl Ester
468554-01	Valproic Acid Ethyl Ester
468096-01	Tridecanoic Acid Ethyl Ester
466067	Shikimic Acid Ethyl Ester
263173-01	A-Bromobenzeneacetic acid ethyl ester
291900-01	Vanillylmandelic acid ethyl ester