Direct Blue 2 - AR , CAS No.2429-73-4

CAS: 2429-73-4 Cat. No.: D303169 분자식: C₃₂H₂₁N₆Na₃O₁₁S₃ 분자량: 830.7 EC 번호: 219-384-8 PubChem CID: 17057

GRADE & PURITY AR

Synonyms

Chlorazol Black BH | Diazo Black BHN

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

동의어

Chlorazol Black BH | Diazo Black BHN

사양 및 순도

AR

보관 조건

Room temperature,Argon charged

배송

Normal

등급

AR

이름과 식별자

• Pubchem Sid: 504752796
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752796
• 정식 스마일: C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
• InChIKey: FKVXIGHJGBQFIH-UHFFFAOYSA-K
• INCHI: 1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3
• 이성체 SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+]
• RTECS: QJ6158000
• PubChem CID: 17057
• 분자량: 830.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzidines
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 1-sulfo,2-unsubstituted aromatic compounds Phenoxides Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Primary amines Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzidine - Naphthalene sulfonate - 2-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Azo compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Amine - Organic nitrogen compound - Organic salt - Organic sodium salt - Primary amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.
• 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

• 감도: Moisture sensitive
• 분자량: 830.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 5
• Exact Mass: 830.012 Da
• Monoisotopic Mass: 830.012 Da
• Topological Polar Surface Area: 339.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1590.000
• 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: 4

XLogP3

참고 문헌

1. Xie Yifan, Feng Shuo, Deng Linxiao, Cai Aoran, Gan Liyu, Jiang Zifan, Yang Peng, Ye Guilin, Liu Zaiqing, Wen Li, Zhu Qing, Zhang Wanjun, Zhang Zhanpeng, Li Jiahe, Feng Zeyu, Zhang Chutian, Du Wenjie, Xu Lixin, Jiang Jun, Chen Xin, Zou Gang.  (2023)  Inverse design of chiral functional films by a robotic AI-guided system.  Nature Communications,  14  (1): (1-13).  [PMID:37794036] [10.1038/s41467-023-41951-x]