기본 정보
- 표준 SMILES
O=C1CCC(C(=O)O)N1- InChIKey
ODHCTXKNWHHXJC-UHFFFAOYSA-N- 분자식
- C5H7NO3
- 평균 분자량
- 129.11 g/mol
- 단동위원소 질량
- 129.04259308
개요
5-oxoproline is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is an oxoproline, a pyrrolidinemonocarboxylic acid and a member of pyrrolidin-2-ones. It is a conjugate acid of a 5-oxoprolinate.
이름 및 식별자
- 우선 이름
- Pyrrolidone carboxylic acid
- IUPAC
- 5-oxopyrrolidine-2-carboxylic acid
- 현지명
- 2-피롤리돈-5-카르복실산
- 영어명
- DL-Pyroglutamic acid
- 분자식
- C5H7NO3
- 분자량
- 129.11
이름 및 동의어
DL-Pyroglutamic acid149-87-15-Oxo-DL-prolineDL-Proline, 5-oxo-DL-2-Pyrrolidone-5-carboxylic aciddl-pyrrolidonecarboxylic acid6VT1YZM21HNSC-40887DL-2-Pyrrolidinone-5-carboxylic acidRefChem:871105DTXCID50382626205-748-3
이름 더 보기
2-피롤리돈-5-카르복실산DL-피로글루탐산2-PYRROLIDONE-5-CARBOXYLIC ACIDH-DL-PYR-OHDL-Pyr-OHDL-PYRDL- pGlu-OHDL-5-OxoprolineDL-PyroglutamicDL- pyroglutaMate
DTXSID20431796PYRROLIDONE CARBOXYLIC ACID5-Oxopyrrolidine-2-carboxylic acid5-OXOPROLINE5-Oxo-D-prolinPyr-OH2-L-Pyrrolidone-5-carboxylicacidOXOPROLINE
데이터베이스 식별자
- CAS
149-87-1、16891-48-8- PubChem CID
- 499
- DTXSID
DTXSID80859174- ChEBI
CHEBI:16010- UNII
- 6VT1YZM21H
- EC Number
- 205-748-3
- Nikkaji
- J36.868G
물성
구조 계산 물성
- XLogP
- -0.8
- 극성 표면적
- 66.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 154
물리화학적 성질
- 녹는점
- 183 · 183-185 °C(lit.)
- 끓는 점
- 239.15 °C · 239.15°C (rough estimate)
- 밀도
- 1.3816 · 1.3816 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.422 · 1.4220 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 52 g/L · 52g/L
- 산도 계수 (pKa)
- 3.48 · 3.48±0.20(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 하얀색
- 수소이온지수(pH)
- 1.7 · 1.7 (50g/l, H2O, 20℃)
- 수용성
- 5.67 g/100mL · 5.67g/100mL(20℃)
- BRN
- 82131 · 82131
- 주요 응용
- 펩타이드 합성
- InChI
- 1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
- InChIKey
- ODHCTXKNWHHXJC-UHFFFAOYSA-N
- SMILES
- OC(=O)C1CCC(=O)N1
- LogP
- 0.065 at · 0.065 at 21.1℃
- NIST
- -5 · DL-5-Oxoproline(149-87-1)
화학적 성질
DL-Pyroglutamic acid is white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 54.5% (60 of 110) of all reports.
Warning
H302 (36.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 110 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: DL-Proline, 5-oxo-
Status: Active Update: 19-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23377
Proline, 5-oxo-: Non hazardous
Other Safety InformationIMAP assessments - DL-Proline, 5-oxo-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (36.4%)
안전 데이터
- wgk
- 3
- HS 번호
- 29337900
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도DL-Pyroglutamic acid is used in the preparation of AZT steroid conjugates as potent anti-HIV agents.
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상류 원료
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추가 설명
정의ChEBI: An oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle.
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