Carbasalate Calcium Carbasalate calcium (Iromin, Alcacyl, Omegin, Rheomin, Solupsan) is an analgesic, antipyretic, and anti-inflammatory drug as well as a platelet aggregation inhibitor.

In vivo

Calcium carbasalate is an analgesic, antipyretic, and anti-inflammatory drug which seems to cause less gastroduodenal mucosal damage than aspirin in laboratory animals. Carbasalate was found to be well tolerated and is a platelet aggregation inhibitor.

사양

동의어

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Carbasalate calcium (Iromin, Alcacyl, Omegin, Rheomin, Solupsan) is an analgesic, antipyretic, and anti-inflammatory drug as well as a platelet aggregation inhibitor.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528770330

정식 스마일

CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]

IUPAC Name

calcium;2-acetyloxybenzoate;urea

InChIKey

VYMUGTALCSPLDM-UHFFFAOYSA-L

INCHI

1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2

이성체 SMILES

CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]

분자량

458.43

Reaxy-Rn

5471125

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5471125&ln=

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 분류 Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Hydroxybenzoic acid derivatives
        Level6 Salicylic acid and derivatives
        Level7 Acylsalicylic acids and derivatives
        Level8 Acylsalicylic acids

Kingdom	Organic compounds
Superclass	Benzenoids
분류	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
Direct Parent	Acylsalicylic acids
Alternative Parents	Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Ureas Carboxylic acid salts Carboxylic acid esters Organic calcium salts Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Not available
Substituents	Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid salt - Urea - Carbonic acid derivative - Carboxylic acid derivative - Organic calcium salt - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
설명	This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
External Descriptors	Not available
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

3D 구조

인증서(CoA, COO, BSE/TSE 및 분석 차트)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

화학 및 물리적 특성

분자량	458.400 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	458.064 Da
Monoisotopic Mass	458.064 Da
Topological Polar Surface Area	202.000 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	235.000
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

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Carbasalate Calcium - 10mM in DMSO , CAS No.5749-67-7

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