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Phenamet

CAT: 0931-T33962-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T33962-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3819-34-9
Target
Others, Apoptosis
Related Pathways
Others, Apoptosis
Bioactivity
Phenamet is a bioactive chemical.
Smiles
N(CCCl)(CCCl)C1=CC=C(CC(N[C@H](C(OCC)=O)CCSC)=O)C=C1
Molecular Formula
C19H28Cl2N2O3S
Molecular Weight
435.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Phenamet

Phenamet is a nitrogen mustard compound that cross-links with DNA, causing inhibition of DNA synthesis. (NCI)

CAS Number3819-34-9
PubChem CID20054993
IUPAC Nameethyl (2S)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-4-methylsulfanylbutanoate
Molecular FormulaC19H28Cl2N2O3S
Molecular Weight435.4
XLogP3.8
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count27
Formal Charge0
Complexity429
SMILES
CCOC(=O)[C@H](CCSC)NC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C19H28Cl2N2O3S/c1-3-26-19(25)17(8-13-27-2)22-18(24)14-15-4-6-16(7-5-15)23(11-9-20)12-10-21/h4-7,17H,3,8-14H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKey
QSRLNKCNOLVZIR-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of Phenamet
CAS: 3819-34-9
CID: 20054993
Formula: C19H28Cl2N2O3S
MW: 435.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass434.1197693
Monoisotopic Mass434.1197693
Topological Polar Surface Area83.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity429
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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