Phenprobamate - ≥97% , CAS No.673-31-4

CAS: 673-31-4 Cat. No.: P304341 Molecular Weight: 179 PubChem CID: 4770

GRADE & PURITY ≥97%

Synonyms

Q7181402 | D01824 | Phenprobamat | 3-Phenylpropyl carbamate | Ansepron | HMS2051J03 | Phenprobamatum | 3-Phenyl-1-propanol carbamate | HMS3369F14 | EINECS 211-606-1 | Palmita | Spantol (TN) | Tranquil | DTXCID0026464 | Phenprobamatum [INN-Latin] | .gamma.

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q7181402 | D01824 | Phenprobamat | 3-Phenylpropyl carbamate | Ansepron | HMS2051J03 | Phenprobamatum | 3-Phenyl-1-propanol carbamate | HMS3369F14 | EINECS 211-606-1 | Palmita | Spantol (TN) | Tranquil | DTXCID0026464 | Phenprobamatum [INN-Latin] | .gamma.

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488179855
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179855
• Canonical Smiles: C1=CC=C(C=C1)CCCOC(=O)N
• IUPAC Name: 3-phenylpropyl carbamate
• InChIKey: CAMYKONBWHRPDD-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)
• Isomeric SMILES: C1=CC=C(C=C1)CCCOC(=O)N
• PubChem CID: 4770
• Molecular Weight: 179

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboximidic acids and derivatives Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 349.5℃
• Melt Point(°C): 101-104℃
• Molecular Weight: 179.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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

References

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