trans-3-Hexenedioic Acid - ≥98% , CAS No.4436-74-2

CAS: 4436-74-2 Cat. No.: T162070 Molecular Weight: 144.13 Beilstein Registry Number: 1723580 EC Number: 224-648-0 PubChem CID: 5351896

GRADE & PURITY ≥98%

Synonyms

trans- beta -Hydromuconic acid | trans-hex-3-ene-1,6-dioic acid | B92BD0B7-F65D-4327-AB85-68F9B779971D | DL-Sarcolysine | hex-3-enedioic acid | NCI84221 | Trans-?2-?butene-?1,?4-?dicarboxylic acid | trans-beta-Hydromuconic acid, 98% | LMFA01170087 | Namph

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

trans- beta -Hydromuconic acid | trans-hex-3-ene-1, 6-dioic acid | B92BD0B7-F65D-4327-AB85-68F9B779971D | DL-Sarcolysine | hex-3-enedioic acid | NCI84221 | Trans-?2-?butene-?1, ?4-?dicarboxylic acid | trans-beta-Hydromuconic acid, 98% | LMFA01170087 | Namph

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195378
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195378
• Canonical Smiles: C(C=CCC(=O)O)C(=O)O
• IUPAC Name: (E)-hex-3-enedioic acid
• InChIKey: YHGNXQAFNHCBTK-OWOJBTEDSA-N
• INCHI: 1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
• Isomeric SMILES: C(/C=C/CC(=O)O)C(=O)O
• WGK Germany: 3
• PubChem CID: 5351896
• Molecular Weight: 144.13
• Beilstein: 1723580
• Reaxy-Rn: 1723581

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Dicarboxylic acids

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)

A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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Hs-578T (29457 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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LOX IMVI (44321 Activities)

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HOP-62 (47048 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-N (28205 Activities)

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Malme-3M (44254 Activities)

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MDA-MB-231 (73002 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 195-196°C
• Molecular Weight: 144.120 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 144.042 Da
• Monoisotopic Mass: 144.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Jiang Yu, Shuang Zhou, Jinbo Li, Yingli Wang, Yujiao Su, Dongxu Chi, Jiamei Wang, Xue Wang, Zhonggui He, Guimei Lin, Dan Liu, Yongjun Wang.  (2020)  Simple weak-acid derivatives of paclitaxel for remote loading into liposomes and improved therapeutic effects.  RSC Advances,  10  (46): (27676-27687).  [PMID:35516912] [10.1039/D0RA03190A]

2. Shi Hexian, Zhang Linfeng, Wu Yudong, Yu Rui, Peng Yang, Wang Yantao, Li Teng, Yang Weiran.  (2020)  Production of Adipic Acid Derivatives from d-Glucaric Acid by Hydrodeoxygenation Mediated with Hydroiodic Acid.  CATALYSIS LETTERS,  151  (2): (338-343).  [PMID:] [10.1007/s10562-020-03312-x]