(S)-(+)-1-메틸-3-피롤리디놀

1-Methyl-3-pyrrolidinol, (+)-

HCID 643504CAS 104641-59-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN1CC[C@H](O)C1
InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N
분자식: C5H11NO
평균 분자량: 101.15 g/mol

이름 및 식별자

우선 이름: 1-Methyl-3-pyrrolidinol, (+)-
IUPAC: (3S)-1-methylpyrrolidin-3-ol
현지명: (S)-(+)-1-메틸-3-피롤리디놀
영어명: (S)-(+)-1-Methyl-3-pyrrolidinol
분자식: C5H11NO
분자량: 101.15

이름 및 동의어

104641-59-0(S)-(+)-1-Methyl-3-pyrrolidinol(3S)-1-methylpyrrolidin-3-ol(S)-1-Methyl-3-pyrrolidinol(S)-(+)-3-Hydroxy-N-methylpyrrolidine3-Pyrrolidinol, 1-methyl-, (3S)-1-Methyl-3-pyrrolidinol, (S)-1-Methyl-3-pyrrolidinol, (+)-3-Pyrrolidinol, 1-methyl-, (S)-0354U26A1PRefChem:434260624-171-1

이름 더 보기

(S)-(+)-1-메틸-3-피롤리디놀Methyl-3-PyrrolidinolCAS:104641-59-0CHEMPACIFIC 38130Glycopyrrolate Impurity 8Glycopyrrolate Impurity 21(S)-N-Methyl-3-pyrrolidinol(R)-3-Hydroxy-1-methylpyr...

677-547-2(S)-1-methylpyrrolidin-3-ol(S)-3-Hydroxy-1-methylpyrrolidineMFCD03788748(S)-3-HYDROXY-1-METHYL-PYRROLIDINE(+)-1-methyl-3-pyrrolidinolUNII-0354U26A1PSCHEMBL134941

데이터베이스 식별자

CAS: 104641-59-0
PubChem CID: 643504
UNII: 0354U26A1P
EC Number: 677-547-2
Nikkaji: J2.651.280H

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 23.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 65.1

물리화학적 성질

끓는 점: 181 · 181-182 °C(lit.)
밀도: 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4660(lit.)
인화점: 192 °F · 192 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
산도 계수 (pKa): 14.95 · 14.95±0.20(Predicted)
색상: 무색~황색~갈색
BRN: 4349394 · 4349394
InChI: 1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N
SMILES: CN1CC[C@H](O)C1

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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: TM9570000
ridadr: NA 1993 / PGIII
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도(S)-1-Methyl-3-pyrrolidinol is a useful synthetic intermediate. It is used to prepare diaryl acylaminopyrimidines as adenosine A2A antagonists. It is also used to synthesize (alkoxyamino)(pyridinylamino)pyrazinecarbonitriles as selective checkpoint kinase 1 (CHK1) inhibitors with oral antitumor activities.