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Methyl Clonazepam

CAT: 0572-TRC-M294485-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M294485-5MGSize:5 mg
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CAS Number
5527-71-9
Synonyms
Methylclonazepam
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
CN1C(=O)CN=C(c2ccccc2Cl)c3cc(ccc13)[N+](=O)[O-]
Molecular Formula
C16 H12 Cl N3 O3
Molecular Weight
329.74
InChI
InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
Additionnal Information
IUPAC name: 5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

ID 690

methyl deriv of clonazepam; structure

CAS Number5527-71-9
PubChem CID528222
IUPAC Name5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74
XLogP2.3
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity519
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3Cl
InChI
InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
InChIKey
AZVBJJDUDXZLTM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ID 690
CAS: 5527-71-9
CID: 528222
Formula: C16H12ClN3O3
MW: 329.74
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.74
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass329.0567189
Monoisotopic Mass329.0567189
Topological Polar Surface Area78.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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