H-D-Tqa-OH - ≥97% , CAS No.187218-03-7

CAS: 187218-03-7 Cat. No.: H1361408 PubChem CID: 24820227

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C1C(NCC2=CC=CC=C21)CC(=O)O.Cl
• IUPAC Name: 2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid;hydrochloride
• InChIKey: SWYPWAIQEURSFY-HNCPQSOCSA-N
• INCHI: 1S/C11H13NO2.ClH/c13-11(14)6-10-5-8-3-1-2-4-9(8)7-12-10;/h1-4,10,12H,5-7H2,(H,13,14);1H/t10-;/m1./s1
• 이성체 SMILES: C1[C@@H](NCC2=CC=CC=C21)CC(=O)O.Cl
• 대체 CAS: 187218-03-7
• PubChem CID: 24820227

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Aralkylamines Benzenoids Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Aralkylamine - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 191.230 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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