Homohypotaurine , CAS No.25346-09-2

CAS: 25346-09-2 Cat. No.: H668132 Molecular Weight: 123.18 PubChem CID: 193060

Synonyms

Homohypotaurine | 3-aminopropane-1-sulfinic acid | 1-Propanesulfinic acid,3-amino- | 3-aminopropane-1-sulfinicacid | 3-aminopropylsulfinic acid | 3-ammoniopropane-1-sulfinate | 3-Aminopropansulfinic acid | 3-amino-propane sulfinic acid | DTXSID30179995 |

Storage

Room temperature

Specifications

Synonyms

Homohypotaurine | 3-aminopropane-1-sulfinic acid | 1-Propanesulfinic acid, 3-amino- | 3-aminopropane-1-sulfinicacid | 3-aminopropylsulfinic acid | 3-ammoniopropane-1-sulfinate | 3-Aminopropansulfinic acid | 3-amino-propane sulfinic acid | DTXSID30179995 |

Storage

Room temperature

Product Properties

• ALogP: -1.2

Names and Identifiers

• Canonical Smiles: C(CN)CS(=O)O
• IUPAC Name: 3-aminopropane-1-sulfinic acid
• InChIKey: NPGXQDBNBFXJKB-UHFFFAOYSA-N
• INCHI: 1S/C3H9NO2S/c4-2-1-3-7(5)6/h1-4H2,(H,5,6)
• Isomeric SMILES: C(CN)CS(=O)O
• PubChem CID: 193060
• Molecular Weight: 123.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Sulfinic acids and derivatives
      • Subclass Sulfinic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Sulfinic acids and derivatives
• Subclass: Sulfinic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinic acids
• Alternative Parents: Alkanesulfinic acids Organosulfur compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfinic acid - Alkanesulfinic acid - Alkanesulfinic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinic acids. These are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GABRR1 Tchem GABA receptor rho-1 subunit (233 Activities)

Discover Target: GABRR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 123.180 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 123.035 Da
• Monoisotopic Mass: 123.035 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 66.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1