Bicyclo[1.1.1]​pentane-​1-​carboxylic acid, 3-​methyl- - ≥97% , CAS No.65862-01-3

CAS: 65862-01-3 Cat. No.: B177085 Molecular Weight: 126.1531 EC Number: 850-141-4

GRADE & PURITY ≥97%

Synonyms

EN300-27713415 | methyl 3-methylbicyclo[1.1.1]pentance-1-carboxylate | MFCD19228632 | TUFJVYRDYWRNOL-UHFFFAOYSA-N | Z1205494627 | AKOS006377863 | Bicyclo[1.1.1]pentane-1-carboxylicacid,3-methyl- | SCHEMBL13738157 | 3-Methylbicyclo[1.1.1]pentane-1-carboxyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-27713415 | methyl 3-methylbicyclo[1.1.1]pentance-1-carboxylate | MFCD19228632 | TUFJVYRDYWRNOL-UHFFFAOYSA-N | Z1205494627 | AKOS006377863 | Bicyclo[1.1.1]pentane-1-carboxylicacid, 3-methyl- | SCHEMBL13738157 | 3-Methylbicyclo[1.1.1]pentane-1-carboxyl

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC12CC(C1)(C2)C(=O)O
• IUPAC Name: 3-methylbicyclo[1.1.1]pentane-1-carboxylic acid
• InChIKey: TUFJVYRDYWRNOL-UHFFFAOYSA-N
• INCHI: 1S/C7H10O2/c1-6-2-7(3-6,4-6)5(8)9/h2-4H2,1H3,(H,8,9)
• Isomeric SMILES: CC12CC(C1)(C2)C(=O)O
• Molecular Weight: 126.1531
• Reaxy-Rn: 2354612
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2354612&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

• Molecular Weight: 126.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 126.068 Da
• Monoisotopic Mass: 126.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 164.000
• 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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2. Yuanyuan Cao, Shuyi Shan, Yitong Lu, Jialu Luo, Yilin Li, Rongzhang Hao.  (2022)  Tuning toxic properties of polyethylene glycol-based deep eutectic solvents for achieving greener solvents.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.120879]

3. Chengfeng Ma, Chunxu Xiang, Xinge Liu, Bingyan Li, Xinyu Li, Shuaiqi Han, Qi Dai, Weibo Yan, Hao Xin.  (2022)  Over 12% Efficient CuIn(S,Se)2 Solar Cell with the Absorber Fabricated from Dimethylformamide Solution by Doctor-Blading in Ambient Air.  Solar RRL,  6  (8): (2200150).  [PMID:] [10.1002/solr.202200150]

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5. Jian Wang, Meina Zhang, Chao Li, Mengyuan Liu, Yixin Qi, Xiaolin Xie, Changlin Zhou, Lingman Ma.  (2024)  A novel cathelicidin TS-CATH derived from Thamnophis sirtalis combats drug-resistant gram-negative bacteria in vitro and in vivo.  Computational and Structural Biotechnology Journal,      [PMID:38882682] [10.1016/j.csbj.2024.05.020]