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3,4-Dehydro Chlorambucil

CAT: 1596-AR-C02392-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C02392-01Size:10 Units
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CAS Number
73027-06-2
Synonyms
(E) -4- (4- (bis (2-chloroethyl) amino) phenyl) but-3-enoic acid
Molecular Formula
C14H17Cl2NO2
Molecular Weight
302.2
API Name
Chlorambucil

Chemical Information

3,4-Dehydrochlorambucil

3,4-Dehydrochlorambucil is a member of styrenes.

CAS Number73027-06-2
PubChem CID6442054
IUPAC Name(E)-4-[4-[bis(2-chloroethyl)amino]phenyl]but-3-enoic acid
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.2
XLogP3.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count19
Formal Charge0
Complexity283
SMILES
C1=CC(=CC=C1/C=C/CC(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C14H17Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h1-2,4-7H,3,8-11H2,(H,18,19)/b2-1+
InChIKey
PXOQTPQOIMSYSF-OWOJBTEDSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dehydrochlorambucil
CAS: 73027-06-2
CID: 6442054
Formula: C14H17Cl2NO2
MW: 302.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.2
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass301.0636342
Monoisotopic Mass301.0636342
Topological Polar Surface Area40.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity283
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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