Bendamustine isopropyl ester

CAT: 0926-NCC02025-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-NCC02025-02Size:10 mg

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CAS Number

1313020-25-5

MDL Number

MFCD18379187

Smiles

C1=C (C=C (C (=C1OC (F) F) F) Br) [N+] (=O) [O-]

Molecular Formula

C19H27Cl2N3O2

Molecular Weight

400.30 g/mol

Controlled

Chemical Information

Bendamustine Isopropyl Ester

CAS Number	1313020-25-5
PubChem CID	53258886
IUPAC Name	propan-2-yl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
Molecular Formula	C19H27Cl2N3O2
Molecular Weight	400.3
XLogP	4
Topological Polar Surface Area	47.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Heavy Atom Count	26
Formal Charge	0
Complexity	433

SMILES

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

InChI

InChI=1S/C19H27Cl2N3O2/c1-14(2)26-19(25)6-4-5-18-22-16-13-15(7-8-17(16)23(18)3)24(11-9-20)12-10-21/h7-8,13-14H,4-6,9-12H2,1-3H3

InChIKey

TZFYAAMUDJPIML-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1313020-25-5

CID: 53258886

Formula: C19H27Cl2N3O2

MW: 400.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	400.3
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Exact Mass	399.1480325
Monoisotopic Mass	399.1480325
Topological Polar Surface Area	47.4 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	433
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
MDA47554-01	Bendamustine ethyl ester
FC07866-01	Cloprostenol isopropyl ester
RCA37079-01	Diclofenac isopropyl ester
IB167039	Balsalazide Isopropyl ester
PBA41305	Citric acid isopropyl ester
FB18234-01	Benzoyl ecgonine isopropyl ester
BAA74677	Carbamic acid isopropyl ester
FT172699-01	Tartaric acid isopropyl ester
FA30148-01	D-Alanine isopropyl ester HCl
FA30147-01	L-Alanine isopropyl ester hydrochloride

Catalog	Name
TRC-B132510-10MG	Bendamustine Isopropyl Ester
AR-B01116-01	Bendamustine Isopropyl Ester Impurity
AR-B05847-01	Bendamustine Amino Isopropyl Ester Impurity
442231-01	Bendamustine Glycerol Ester
442230	Bendamustine Ethyl Ester
AR-B01122-01	Bendamustine Mannitol Ester
AR-B01144-01	Bendamustine Methyl Ester
TRC-B132535-5MG	Bendamustine D-Mannitol Ester
AR-B01142-01	Bendamustine Nitro Ethyl Ester Impurity
B132530	Bendamustine Dimer 2’-Allyl Ester