2-(3-Hydroxypropyl)benzimidazole - ≥98%(T) , CAS No.2403-66-9

CAS: 2403-66-9 Cat. No.: H157294 Summenformel: C₁₀H₁₂N₂O Molekulargewicht: 176.22 Beilstein Registry Number: 23(5)11,385 EG-Nummer: 219-290-7

GRADE & PURITY ≥98%(T)

Synonyms

2-(3-Hydroxypropyl)benzimidazole | 2-(3-hy-droxypropyl)benzimidazole | 2-(3-Hydroxypropyl)-benzimidazole | BB 0218035 | 3-(1H-1,3-benzodiazol-2-yl)propan-1-ol | 3-(2-Benzimidazolyl)propanol | 3-benzimidazol-2-ylpropan-1-ol | FS-1189 | 2-(3-hydroxypropyl)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-(3-Hydroxypropyl)benzimidazole | 2-(3-hy-droxypropyl)benzimidazole | 2-(3-Hydroxypropyl)-benzimidazole | BB 0218035 | 3-(1H-1,3-benzodiazol-2-yl)propan-1-ol | 3-(2-Benzimidazolyl)propanol | 3-benzimidazol-2-ylpropan-1-ol | FS-1189 | 2-(3-hydroxypropyl)-

Spezifikationen & Reinheit

≥98%(T)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(T)

Namen und Kennungen

Pubchem Sid

488185104

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185104

Kanonisches Lächeln

C1=CC=C2C(=C1)NC(=N2)CCCO

IUPAC Name

3-(1H-benzimidazol-2-yl)propan-1-ol

InChIKey

CQFSGSFSOWEIGO-UHFFFAOYSA-N

INCHI

1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)

Isomere SMILES

C1=CC=C2C(=C1)NC(=N2)CCCO

RTECS

DE0450000

Molekulargewicht

176.22

Beilstein

23(5)11,385

Reaxy-Rn

131721

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Imidazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 166 °C
• Molekulargewicht: 176.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 176.095 Da
• Monoisotopic Mass: 176.095 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 163.000
• 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