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Isoquinoline, 6-hydroxy-1,2,3,4-tetrahydro-, hydrochloride

PubChem CID
45117
Structure
Isoquinoline, 6-hydroxy-1,2,3,4-tetrahydro-, hydrochloride_small.png
Isoquinoline, 6-hydroxy-1,2,3,4-tetrahydro-, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 6-hydroxy-1,2,3,4-tetrahydroisoquinolinium chloride
  • ISOQUINOLINE, 6-HYDROXY-1,2,3,4-TETRAHYDRO-, HYDROCHLORIDE
  • 1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol;chloride
Molecular Weight
185.65 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Isoquinoline, 6-hydroxy-1,2,3,4-tetrahydro-, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol;chloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C9H11NO.ClH/c11-9-2-1-8-6-10-4-3-7(8)5-9;/h1-2,5,10-11H,3-4,6H2;1H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KKZTXWVJZMVLFG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1C[NH2+]CC2=C1C=C(C=C2)O.[Cl-]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C9H12ClNO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

63905-73-7

2.3.2 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
185.65 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
185.0607417 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
185.0607417 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
36.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
138
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 ChemIDplus

9 Information Sources

CONTENTS