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

CAS: 673-31-4 Cat. No.: P304341 Formula: C₁₀H₁₃NO₂ 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)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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Faah Anandamide amidohydrolase (3907 Activities)

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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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 673-31-4, the molecular formula is C10H13NO2, and the molecular weight is 179 g/mol. InChIKey CAMYKONBWHRPDD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.