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BIO-32546 - ≥99% , CAS No.1548743-66-3

BIO-32546 - ≥99% , CAS No.1548743-66-3

Name: BIO-32546 - ≥99% , CAS No.1548743-66-3
Brand: Aladdin Scientific
SKU: B651700
Availability: InStock

CAS: 1548743-66-3 Cat. No.: B651700 분자식: C₂₈H₃₁F₆NO₃ 분자량: 543.54 PubChem CID: 90027494

COA

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BIO-32546 - ≥99% CAS No(1548743-66-3) by Aladdin Scientific

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주문 가능

등급 & 순도 ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요 사양 이름과 식별자 고급 데이터 Taxonomic Classification 3D 구조 관련 대상(인간) 관련 대상(비인간) 작용 메커니즘 인증서(CoA, COO, BSE/TSE 및 분석 차트) 화학 및 물리적 특성 솔루션 계산기 리뷰

개요

BIO-32546 (example 12b, S-isomer) is an autotaxin (ATX) modulator (IC 50 : 1 nM), extracted from the patent US20170158687A1

Form:Solid

IC50& Target:Autotaxin

사양

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

BIO-32546 (example 12b, S-isomer) is an autotaxin (ATX) modulator (IC 50 : 1 nM), extracted from the patent US20170158687A1.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

MODULATOR

순수함

≥99%

이름과 식별자

정식 스마일

CC(C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O

IUPAC Name

8-[(1S)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

InChIKey

PZASAAIJIFDWSB-CKPDSHCKSA-N

INCHI

1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m0/s1

이성체 SMILES

C[C@@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O

PubChem CID

90027494

분자량

543.54

고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 분류 Naphthalenes

Kingdom	Organic compounds
Superclass	Benzenoids
분류	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Tropane alkaloids Piperidinecarboxylic acids Phenol ethers Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Alkyl fluorides Organofluorides Carbonyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Naphthalene - Piperidinecarboxylic acid - Tropane alkaloid - Phenol ether - Alkyl aryl ether - Aralkylamine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxide - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
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

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리뷰

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분자량	543.500 g/mol
XLogP3	5.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	543.221 Da
Monoisotopic Mass	543.221 Da
Topological Polar Surface Area	49.800 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	827.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1