N-Acetyltryptophan (HCID 2002)

이름 및 식별자

우선 이름: N-Acetyltryptophan
IUPAC: 2-acetamido-3-(1H-indol-3-yl)propanoic acid
현지명: 아세틸트립토판
영어명: N-Acetyl-DL-tryptophan
분자식: C13H14N2O3
분자량: 246.26

이름 및 동의어

N-Acetyl-DL-tryptophan87-32-1N-Acetyltryptophanacetyltryptophan2-acetamido-3-(1H-indol-3-yl)propanoic acidDL-AcetyltryptophanDL-N-AcetyltryptophanTryptophan, N-acetyl-N-Acetyl-DL-tryptophaneNSC49124n-acetyltryptophaneNSC 49124

이름 더 보기

아세틸트립토판AC-DL-TRP-OHAC-DL-TrpAURORA 2470N-Ac-DL-Trp-OHN-ACETYL-DL-TRPAKOS BBS-00007672N-Ac-DL-Tryptophan

4460NBV53FAC-TryEINECS 201-739-3NSC-49124ACETYLTRYPTOPHAN, DL-Acetyl tryptophand,l-alpha-Acetylamino-3-indolepropionic acidCHEBI:70976

데이터베이스 식별자

CAS: 1218-34-4、87-32-1
PubChem CID: 2002
DTXSID: DTXSID40861672
ChEMBL: CHEMBL1905494、CHEMBL54170
ChEBI: CHEBI:70976
UNII: 4460NBV53F
EC Number: 201-739-3

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 82.2 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 332

실험 및 물리화학적 성질

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

Collision Cross Section · 3건

157.36 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；151.44 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；155.4 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；146.86 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

153.8 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；158.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；158.5 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

153.4 Å² [M+H]+；158.6 Å² [M-H]-；158.1 Å² [M+Na]+

물리화학적 성질

녹는점: 204 · 204-206 °C (dec.) (lit.)
끓는 점: 389.26 °C · 389.26°C (rough estimate)
밀도: 1.1855 · 1.1855 (rough estimate)
증기압: 0.00005 mPa · <0.00005 mPa ( 20 °C)
굴절률: 1.645 · 1.6450 (estimate)
저장 조건: 2 · 2-8°C
용해도: 물에는 약간 용해되고, 에탄올에는 매우 용해됩니다(96%). 알칼리 수산화물의 묽은 용액에 용해됩니다.
산도 계수 (pKa): 3.65 · 3.65±0.10(Predicted)
물리적 상태: 가루
색상: 흰색에서 밝은 노란색
수소이온지수(pH): 3.25 · 3.25 (20°C, 0.5g/L in H2O)
생물학적 소스: synthetic
수용성: 냉수에 불용성
BRN: 89478 · 89478
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
주요 응용: 액상 제형비경구 투여제약/바이오제약 프로세스
InChI: 1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
LogP: -0.408 · -0.408 (est)
NIST: Acetyl-dl-tryptophan(87-32-1)
EPA: Tryptophan, N-acetyl- (87-32-1)

화학적 성질

white powder

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 97.6% (41 of 42) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 41 of 42 companies (only 2.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 41 of 42 reports by companies.；There is 1 notification provided by 1 of 42 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518

Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Tryptophan.

Hazard Classes and CategoriesNot Classified

규제 정보

Regulatory Information · 2건

Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518

Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29339990
safety_code: 24/25
기존화학 물질: KE-00171
위험 참고 사항: Keep Cold
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).

용도 및 제조

General Manufacturing InformationTryptophan, N-acetyl-: ACTIVE

응용 분야

용도N-Acetyl-DL-tryptophan is produced via chemical synthesis using the standard amino acid, tryptophan. It can be used in downstream applications of biopharmaceutical production as a transfer agent or stabilizer.