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3-Piperidinobenzoic acid

CAT: 0013-GTR19252125-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19252125-01Size:100 mg
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Description
3-Piperidinobenzoic acid
CAS Number
77940-94-4
Smiles
OC (=O) C1=CC=CC (=C1) N1CCCCC1
Molecular Formula
C12H15NO2
Molecular Weight
205.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(Piperidin-1-yl)benzoic acid

3-Piperidinobenzoic acid is a member of piperidines.

CAS Number77940-94-4
PubChem CID2795552
IUPAC Name3-piperidin-1-ylbenzoic acid
Molecular FormulaC12H15NO2
Molecular Weight205.25
XLogP2.5
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity224
SMILES
C1CCN(CC1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H15NO2/c14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKey
FLQRORYAJSTYLT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Piperidin-1-yl)benzoic acid
CAS: 77940-94-4
CID: 2795552
Formula: C12H15NO2
MW: 205.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight205.25
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass205.110278721
Monoisotopic Mass205.110278721
Topological Polar Surface Area40.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity224
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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