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Nicarbazine

CAT: 0572-TRC-N394530-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N394530-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
330-95-0
Synonyms
Nicarbazin; 1,3-Bis(4-nitrophenyl)urea 4,6-dimethylpyrimidin-2-ol; Nicarbazine
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1cc(C)nc(O)n1.[O-][N+](=O)c2ccc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])cc2
Molecular Formula
C13 H10 N4 O5 . C6 H8 N2 O
Molecular Weight
426.38
InChI
InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
Additionnal Information
IUPAC name: 1,3-bis(4-nitrophenyl)urea;4,6-dimethylpyrimidin-2-ol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Nicarbazin

Nicarbazin is an organic molecular entity.

CAS Number330-95-0
PubChem CID9507
IUPAC Name1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one
Molecular FormulaC19H18N6O6
Molecular Weight426.4
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity582
SMILES
CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChIKey
UKHWDRMMMYWSFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nicarbazin
CAS: 330-95-0
CID: 9507
Formula: C19H18N6O6
MW: 426.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass426.12878232
Monoisotopic Mass426.12878232
Topological Polar Surface Area174 Ų
Heavy Atom Count31
Formal Charge0
Complexity582
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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