Eob-dtpa - ≥98% , CAS No.158599-72-5

CAS: 158599-72-5 Cat. No.: E1040965 분자식: C₂₃H₃₃N₃O₁₁ 분자량: 527.53 EC 번호: 658-086-6 PubChem CID: 219085

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

• 정식 스마일: CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• InChIKey: AQOXEJNYXXLRQQ-KRWDZBQOSA-N
• INCHI: 1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t17-/m0/s1
• 이성체 SMILES: CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• PubChem CID: 219085
• 분자량: 527.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Amphetamines and derivatives Alpha amino acids Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Trialkylamines Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Ether - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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

화학 및 물리적 특성

• 분자량: 527.500 g/mol
• XLogP3: -6.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 20
• Exact Mass: 527.212 Da
• Monoisotopic Mass: 527.212 Da
• Topological Polar Surface Area: 205.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 739.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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