Diaminobiotin - ≥95% , CAS No.22342-46-7

CAS: 22342-46-7 Cat. No.: D1325877 분자식: C₉H₁₈N₂O₂S 분자량: 218.32 PubChem CID: 1563331

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C1C(C(C(S1)CCCCC(=O)O)N)N
• IUPAC Name: 5-[(2S,3S,4R)-3,4-diaminothiolan-2-yl]pentanoic acid
• InChIKey: JKNCSZDPWAVQAI-ZKWXMUAHSA-N
• INCHI: 1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/t6-,7-,9-/m0/s1
• 이성체 SMILES: C1[C@@H]([C@@H]([C@@H](S1)CCCCC(=O)O)N)N
• PubChem CID: 1563331
• 분자량: 218.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Thia fatty acids Heterocyclic fatty acids Thiolanes Amino acids Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Medium-chain fatty acid - Heterocyclic fatty acid - Thia fatty acid - Thiolane - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• 설명: 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: 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

• 녹는점(°C): >175° C (dec.)
• 분자량: 218.320 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 218.109 Da
• Monoisotopic Mass: 218.109 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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