Pyrrole-2-Carboxylic Acid (HCID 12473)

개요

Pyrrole-2-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has a role as a plant metabolite. It is a conjugate acid of a pyrrole-2-carboxylate.

이름 및 식별자

우선 이름: Pyrrole-2-Carboxylic Acid
IUPAC: 1H-pyrrole-2-carboxylic acid
현지명: 피롤-2-카르복시산
영어명: Pyrrole-2-carboxylic acid
분자식: C5H5NO2
분자량: 111.1

이름 및 동의어

PYRROLE-2-CARBOXYLIC ACID634-97-91H-Pyrrole-2-carboxylic acidMinaline2-Pyrrolecarboxylic acidMinalin2NNB85QQT9NSC-48130CHEBI:36751DTXSID50212813RefChem:483441DTXCID80135304

이름 더 보기

피롤-2-카르복시산피르롤-2-카복실산피롤-2-카르복실산2-MialineH-PYL(2)-OHH-PYLE(2)-OH2-CARBOXYPYRROLETIMTEC-BB SBB004332RARECHEM AL BO 11902-Carboxy-1H-pyrrole

211-221-9Pyrrole-2-carboxylicacidMFCD00005219CHEMBL5090271H-Pyrrolecarboxylic acidPYC2-minalin2-Minaline

데이터베이스 식별자

CAS: 634-97-9
PubChem CID: 12473
DTXSID: DTXSID50212813
ChEMBL: CHEMBL509027
ChEBI: CHEBI:36751
UNII: 2NNB85QQT9
EC Number: 211-221-9
Nikkaji: J1.713B

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesBoiling point

LogP0.85

Physical DescriptionSolid

Collision Cross Section · 2건

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

114.3 Å² [M-H]-

물리화학적 성질

녹는점: 204 · 204-208 °C (dec.) (lit.)
끓는 점: 340.3 · 340.3±15.0 °C(Predicted)
밀도: 0.862 · 0.862
굴절률: 1.441 · 1.441-1.445
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됩니다.
물리적 상태: 가루
산도 계수 (pKa): 4.45 · 4.45(at 20℃)
색상: 흰색에서 황백색, 옅은 분홍색까지
BRN: 80825 · 80825
InChI: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
SMILES: N1C=CC=C1C(O)=O
NIST: -2 · Pyrrole-2-carboxylic acid(634-97-9)

화학적 성질

Light brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1H-Pyrrole-2-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Pyrrole-2-carboxylic acid is small amphoteric polar metabolite produced by many Streptomyces species, often co-produced with its dimer, pyrocoll. Pyrrole-2-carboxylic acid is an important dereplication standard in discovery, displaying a distinctive UV spectrum and a broad range of biological activities, albeit weak. More recently, pyrrole-2-carboxylic has demonstrated antiparasitic activity against Trypanosomes by selective proline racemase inhibition and has potent antifungal activity against Phytophthora.

상·하류 제품 정보

상류 원료

하류 제품

NSC 87241 1H-피롤-2-카르복실산,4-포르밀-,메틸에스테르(9CI)메틸1-메틸피롤-2-카르복실레이트 Pyrrolo[1,2-f]phenanthridine 1-(2-피롤카르보닐)벤조트리아졸97

공급사50 곳

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

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

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

추가 설명

정의ChEBI: A pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2.

연결된 노트

불러오는 중…

피롤-2-카르복시산

기본 정보

개요