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1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate

PubChem CID
44118590
Structure
1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate_small.png
1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate_3D_Structure.png
Molecular Formula
Synonyms
  • 944450-84-4
  • 1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
  • 1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid;hydrate;hydrochloride
  • 1-(Thiophen-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate
  • 1-[(thiophen-2-yl)methyl]piperidine-4-carboxylic acid hydrate hydrochloride
Molecular Weight
279.78 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-07-21
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(Thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid;hydrate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C11H15NO2S.ClH.H2O/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10;;/h1-2,7,9H,3-6,8H2,(H,13,14);1H;1H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

YUUKLZNSOZECHH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CN(CCC1C(=O)O)CC2=CC=CS2.O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H18ClNO3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

944450-84-4

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.78 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
279.0695923 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
279.0695923 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
69.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
227
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Information Sources

  1. EPA DSSTox
    1-[(Thiophen-2-yl)methyl]piperidine-4-carboxylic acid--hydrogen chloride--water (1/1/1)
    https://comptox.epa.gov/dashboard/DTXSID30656897
  2. Wikidata
    1-[(Thiophen-2-yl)methyl]piperidine-4-carboxylic acid--hydrogen chloride--water (1/1/1)
    https://www.wikidata.org/wiki/Q82571981
  3. PubChem
CONTENTS