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1-Chloromethylpyrene

CAT: 0804-HY-W111005-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W111005-01Size:100 mg
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Description
1-Chloromethylpyrene is an alkylating agent that enters the DNA double helix structure through intercalation, forms covalent bonds with electrophilic groups, resulting in DNA cross-linking, thereby inhibiting the proliferation of tumor cells[1].
CAS Number
1086-00-6
UNSPSC
12352005
Hazard Statement
H302+H312+H332, H314
Target
DNA Alkylator/Crosslinker
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
98.0
Smiles
ClCC1=C(C=C2)C3=C4C2=CC=CC4=CC=C3C=C1
Molecular Formula
C17H11Cl
Molecular Weight
250.73
Precautions
H302+H312+H332, H314
References & Citations
[1]Peck RM, et al., Mixed bifunctionality. 4. Antitumor activity of alkylating derivatives of polycyclic aromatic hydrocarbons as a function of structure and of vehicle. J Med Chem. 1972 Jan;15 (1) :68-70.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-(Chloromethyl)pyrene
CAS Number1086-00-6
PubChem CID97581
IUPAC Name1-(chloromethyl)pyrene
Molecular FormulaC17H11Cl
Molecular Weight250.7
XLogP5.4
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity313
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCl
InChI
InChI=1S/C17H11Cl/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2
InChIKey
MVNXSXOJYGSNQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(Chloromethyl)pyrene
CAS: 1086-00-6
CID: 97581
Formula: C17H11Cl
MW: 250.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.7
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass250.0549280
Monoisotopic Mass250.0549280
Topological Polar Surface Area0 Ų
Heavy Atom Count18
Formal Charge0
Complexity313
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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