Nitromethanetrispropionic acid - ≥97% , CAS No.59085-15-3

CAS: 59085-15-3 Cat. No.: N469410 Formula: C₁₀H₁₅NO₈ Peso molecolare: 277.22 Numero EC: 626-492-2

QUALITÀ & PUREZZA ≥97%

Synonyms

AS-40528 | MFCD00077684 | SY290267 | 4-(2-Carboxyethyl)-4-nitroheptanedioic acid | 4-(2-carboxyethyl)-4-nitro-heptanedioic Acid | AKOS003407102 | FT-0616517 | JCMYUFMDOYGRKD-UHFFFAOYSA-N | [3-(2-carboxyethyl)]-3-nitropentane-1,5-dicarboxylic acid | AC-132

Storage

Room temperature

Specifiche

Sinonimi

AS-40528 | MFCD00077684 | SY290267 | 4-(2-Carboxyethyl)-4-nitroheptanedioic acid | 4-(2-carboxyethyl)-4-nitro-heptanedioic Acid | AKOS003407102 | FT-0616517 | JCMYUFMDOYGRKD-UHFFFAOYSA-N | [3-(2-carboxyethyl)]-3-nitropentane-1,5-dicarboxylic acid | AC-132

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C(CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-])C(=O)O

IUPAC Name

4-(2-carboxyethyl)-4-nitroheptanedioic acid

InChIKey

JCMYUFMDOYGRKD-UHFFFAOYSA-N

INCHI

1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17)

Isomeri SMILES

C(CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-])C(=O)O

Peso molecolare

277.22

Reaxy-Rn

1804764

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1804764&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Nitro fatty acids C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitro fatty acid - Tricarboxylic acid or derivatives - Fatty acyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 277.230 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 277.08 Da
• Monoisotopic Mass: 277.08 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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