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MurA-IN-4

CAT: 0127-OR1035060-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1035060-01Size:100 mg
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CAS Number
318280-69-2
Purity
95%
Smiles
O=C(C1CCN(C(CCl)=O)CC1)O

Chemical Information

1-(2-Chloroacetyl)piperidine-4-carboxylic acid
CAS Number318280-69-2
PubChem CID1991140
IUPAC Name1-(2-chloroacetyl)piperidine-4-carboxylic acid
Molecular FormulaC8H12ClNO3
Molecular Weight205.64
XLogP0.4
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity211
SMILES
C1CN(CCC1C(=O)O)C(=O)CCl
InChI
InChI=1S/C8H12ClNO3/c9-5-7(11)10-3-1-6(2-4-10)8(12)13/h6H,1-5H2,(H,12,13)
InChIKey
PEQVHRULPWCLOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Chloroacetyl)piperidine-4-carboxylic acid
CAS: 318280-69-2
CID: 1991140
Formula: C8H12ClNO3
MW: 205.64
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight205.64
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass205.0505709
Monoisotopic Mass205.0505709
Topological Polar Surface Area57.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity211
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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