3-(Dimethylamino)-1-(2-thienyl)-1-propanol - ≥98%(GC)(T) , CAS No.13636-02-7

CAS: 13636-02-7 Cat. No.: D155818 Molecular Weight: 185.29 EC Number: 603-957-8

GRADE & PURITY ≥98%(GC)(T)

Synonyms

AKOS005259879 | MFCD07782107 | N,N-dimethyl-3-hydroxy-3-(2-thienyl)propanamine | BCP16716 | Duloxetine IMpurity 16 | SY014457 | 3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol | C9H15NOS | XWCNSHMHUZCRLN-UHFFFAOYSA-N | 3-dimethylamino-1-thiophen-2-yl-propan-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005259879 | MFCD07782107 | N, N-dimethyl-3-hydroxy-3-(2-thienyl)propanamine | BCP16716 | Duloxetine IMpurity 16 | SY014457 | 3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol | C9H15NOS | XWCNSHMHUZCRLN-UHFFFAOYSA-N | 3-dimethylamino-1-thiophen-2-yl-propan-

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 488197602
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197602
• Canonical Smiles: CN(C)CCC(C1=CC=CS1)O
• IUPAC Name: 3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol
• InChIKey: XWCNSHMHUZCRLN-UHFFFAOYSA-N
• INCHI: 1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3
• Isomeric SMILES: CN(C)CCC(C1=CC=CS1)O
• Molecular Weight: 185.29
• Reaxy-Rn: 1282760
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1282760&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Thiophenes Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Secondary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Heteroaromatic compound - Thiophene - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Boil Point(°C): 290 °C
• Melt Point(°C): 72 °C
• Molecular Weight: 185.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 185.087 Da
• Monoisotopic Mass: 185.087 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1