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ortho-Chlorambucil

CAT: 0572-TRC-C325125-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C325125-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
178481-89-5
Synonyms
2-[Bis(2-chloroethyl)amino]benzenebutanoic Acid; 4-[o-[Bis(2-chloroethyl)amino]phenyl]butyric Acid; NSC 43430; Chlorambucil Impurity
Hazard Statement
No Data Available
Smiles
O=C(CCCC1=C(N(CCCl)CCCl)C=CC=C1)O
Molecular Formula
C14H19Cl2NO2
Molecular Weight
304.21
InChI
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-2-1-4-12(13)5-3-7-14(18)19/h1-2,4,6H,3,5,7-11H2,(H,18,19)
Additionnal Information
IUPAC name: 4-(2-(bis(2-chloroethyl)amino)phenyl)butanoic acid
Shipping Conditions
Room Temperature

Chemical Information

Ortho-chlorambucil
CAS Number178481-89-5
PubChem CID238870
IUPAC Name4-[2-[bis(2-chloroethyl)amino]phenyl]butanoic acid
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.2
XLogP3.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count19
Formal Charge0
Complexity258
SMILES
C1=CC=C(C(=C1)CCCC(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-2-1-4-12(13)5-3-7-14(18)19/h1-2,4,6H,3,5,7-11H2,(H,18,19)
InChIKey
JLERWRRRDFUKIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ortho-chlorambucil
CAS: 178481-89-5
CID: 238870
Formula: C14H19Cl2NO2
MW: 304.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.2
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass303.0792842
Monoisotopic Mass303.0792842
Topological Polar Surface Area40.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity258
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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