Nalpha-Tosyl-L-phenylalanine chloromethyl ketone

HCID 439647

기본 정보

CAS: 402-71-1
표준 SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
분자식: C17H18ClNO3S
평균 분자량: 351.8 g/mol
단동위원소 질량: 351.06959212

개요

N-tosyl-L-phenylalanyl chloromethyl ketone is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group.

이름 및 식별자

우선 이름: Nalpha-Tosyl-L-phenylalanine chloromethyl ketone
IUPAC: N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
영어명: Tosyl-L-Phenylalanine chloromethylketone
분자식: C17H18ClNO3S
분자량: 351.85

이름 및 동의어

402-71-1TOSYLPHENYLALANYL CHLOROMETHYL KETONEN-Tosyl-L-phenylalanyl chloromethyl ketoneN-Tosyl-L-phenylalanine chloromethyl ketoneL-1-Tosylamido-2-phenylethyl chloromethyl ketonel-N-(alpha-(Chloroacetyl)phenethyl)-p-toluenesulfonamideDTXSID60883376N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamideP598716LJTNSC-727365Benzenesulfonamide, N-(3-chloro-2-oxo-1-(phenylmethyl)propyl)-4-methyl-, (S)-CHEBI:9642

이름 더 보기

TPCK(S)-N-(4-Chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamideL-TPCKTOS-PHE-CMKTos-L-Phe-CMKTPCK USP/EP/BPTPCK, 10 mM in DMSO(-)-p-toluenesulfonamidTos-L-Phe-ChloromethaneTOS-PHE-CHLOROMETHYLKETONE

ChlorophenyltosylamidobutanoneTosylphenylalanyl ChloromethaneChloromethane, TosylphenylalanylN-((2S)-4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamideBenzenesulfonamide, N-[3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl-, (S)-Chloromethyl Ketone, TosylphenylalanylKetone, Tosylphenylalanyl ChloromethylRefChem:831186

데이터베이스 식별자

CAS: 402-71-1
PubChem CID: 439647
DTXSID: DTXSID60883376
ChEMBL: CHEMBL60718
ChEBI: CHEBI:9642
UNII: P598716LJT
EC Number: 206-954-6
Nikkaji: J59.695G

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 71.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 23
형식 전하: 0
복잡도: 475

실험 및 물리화학적 성질

Solubility>52.8 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 106 · 106-108 °C(lit.)
끓는 점: 509.9 · 509.9±60.0 °C(Predicted)
밀도: 1.135 · 1.1350 (rough estimate)
굴절률: 1.61 · 1.6100 (estimate)
저장 조건: -20 °C · -20°C
용해도: 10 mg/mL는 · DMSO: >10 mg/mL는 4°C에서 수개월 동안 안정적입니다.
물리적 상태: 가루
산도 계수 (pKa): 8.71 · 8.71±0.50(Predicted)
색상: 하얀색
생물학적 소스: synthetic
BRN: 2895215 · 2895215
안정성: 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO의 솔루션은 -20°에서 최대 3개월 동안 보관할 수 있습니다.
InChI: 1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl
EPA: 1 S)-3-chloro-2-oxo-1- · Benzenesulfonamide, N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl- (402-71-1)

화학적 성질

white crystalline powder

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzenesulfonamide, N-(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: XT5613500
ridadr: UN 3335
HS 번호: 29350090
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10-19-21
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 3건

Highly reactive chemicals that introduce alkyl radicals into biologically active molecules and thereby prevent their proper functioning. Many are used as antineoplastic agents, but most are very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. They have also been used as components in poison gases.

Compounds which inhibit the synthesis of proteins. They are usually ANTI-BACTERIAL AGENTS or toxins. Mechanism of the action of inhibition includes the interruption of peptide-chain elongation, the blocking the A site of ribosomes, the misreading of the genetic code or the prevention of the attachment of oligosaccharide side chains to glycoproteins.

Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.

용도 및 제조

General Manufacturing InformationBenzenesulfonamide, N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl-: ACTIVE

공급사95 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

추가 설명

정의ChEBI: The N-tosyl derivative of L-phenylalanyl chloromethyl ketone.

화합물 노트

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기본 정보

CAS: 402-71-1
표준 SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
분자식: C17H18ClNO3S
평균 분자량: 351.8 g/mol
단동위원소 질량: 351.06959212

개요