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Nimustine HCl

CAT: 0926-FN65105-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FN65105-02Size:5 g
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CAS Number
55661-38-6
MDL Number
MFCD01676942
Smiles
CC1=NC=C (C (=N1) N) CNC (=O) N (CCCl) N=O.Cl
Molecular Formula
C9H13ClN6O2·HCl
Molecular Weight
309.15 g/mol
Controlled
No

Chemical Information

Nimustine Hydrochloride

Nimustine hydrochloride is a hydrochloride obtained by combining nimustine with one equivalent of hydrochloric acid. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an antineoplastic agent. It contains a nimustine(1+).

CAS Number55661-38-6
PubChem CID91657
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
Molecular FormulaC9H14Cl2N6O2
Molecular Weight309.15
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity292
SMILES
CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl
InChI
InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H
InChIKey
KPMKNHGAPDCYLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nimustine Hydrochloride
CAS: 55661-38-6
CID: 91657
Formula: C9H14Cl2N6O2
MW: 309.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.15
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass308.0555291
Monoisotopic Mass308.0555291
Topological Polar Surface Area114 Ų
Heavy Atom Count19
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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