WAY-652641 - ≥98% , CAS No.852851-73-1

CAS: 852851-73-1 Cat. No.: W418263 분자식: C₉H₁₄N₂O₃ 분자량: 198.21906 EC 번호: 874-988-4 PubChem CID: 4962216

GRADE & PURITY ≥98%

Synonyms

AKOS026728591 | EX-A7309 | 2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid | EN300-13086 | 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid | HMS1774H02 | Z89271877 | (1-isobutyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetic acid | W

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

CDK inhibitor

Specifications

동의어

AKOS026728591 | EX-A7309 | 2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid | EN300-13086 | 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid | HMS1774H02 | Z89271877 | (1-isobutyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetic acid | W

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

0.008

HBD 수

1

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

504763172

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763172

정식 스마일

CC(C)CN1C(=O)C=C(N1)CC(=O)O

IUPAC Name

2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid

InChIKey

ZUHYFPMWZVPVHD-UHFFFAOYSA-N

INCHI

1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)

이성체 SMILES

CC(C)CN1C(=O)C=C(N1)CC(=O)O

PubChem CID

4962216

분자량

198.21906

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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

• DMSO(mM) 최대 용해도: 10
• 분자량: 198.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.1 Da
• Monoisotopic Mass: 198.1 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 284.000
• 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