tert-Butyl 5-oxo-L-prolinate

HCID 10888648CAS 35418-16-7

기본 정보

표준 SMILES: CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1
InChIKey: QXGSPAGZWRTTOT-LURJTMIESA-N
분자식: C9H15NO3
평균 분자량: 185.22 g/mol
단동위원소 질량: 185.10519334

이름 및 식별자

우선 이름: tert-Butyl 5-oxo-L-prolinate
IUPAC: tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
영어명: tert-butyl 5-oxo-L-prolinate
분자식: C9H15NO3
분자량: 185.22

이름 및 동의어

35418-16-7tert-Butyl 5-oxo-L-prolinateEINECS 252-555-5DTXSID20188899RefChem:8942675-OXO-L-PROLINE 1,1-DIMETHYLETHYL ESTERDTXCID30111390252-555-5(S)-tert-Butyl 5-oxopyrrolidine-2-carboxylate(S)-2-pyrrolidone-5-carboxylic acid t-butyl estertert-butyl (2S)-5-oxopyrrolidine-2-carboxylateL-Pyroglutamic acid tert-butyl ester

이름 더 보기

L-Pyr-OtbuL-Pyr-OtBu-OHTert butyl l-pyroglutaminetert-Butyl L-Pyroglutamate >5-Oxo-L-proline tert-butyl estertert-Butyl 5-oxo-L-prolinate,97%Pyroglutamic acid tert-butyl ester

tert-Butyl L-PyroglutamateH-Pyr-OtBuMFCD06659481tert-Butyl (S)-2-pyrrolidone-5-carboxylatetert-Butyl (S)-5-Oxopyrrolidine-2-carboxylate(S)-2-Pyrrolidone-5-carboxylicacidtert-butylesterTERT-BUTYL (S)-5-OXO-2-PYRROLIDINECARBOXYLATE(S)-5-Oxopyrrolidine-2-carboxylic Acid tert-Butyl Ester

데이터베이스 식별자

CAS: 35418-16-7
PubChem CID: 10888648
DTXSID: DTXSID20188899
EC Number: 252-555-5
Nikkaji: J260.612G

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 230

물리화학적 성질

녹는점: 102 to · 102.0 to 108.0 °C
끓는 점: 319.2 · 319.2±35.0 °C(Predicted)
밀도: 1.099 · 1.099±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 14.65 · 14.65±0.40(Predicted)
물리적 상태: 가루
색상: 하얀색
BRN: 3590226 · 3590226
InChI: 1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKey: QXGSPAGZWRTTOT-LURJTMIESA-N
SMILES: CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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
HS 번호: 29339900
risk_code: 36/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도tert-Butyl (S)-2-pyrrolidone-5-carboxylate can be used:As a starting material/synthon in the synthesis of angiotensin-converting enzyme inhibitors.In the synthesis of phenanthroindolizidine alkaloids named (+)-tylophorine and antofine.As a starting material in the synthesis of radioligands [18F]IUR-1602 and [18F]IUR-1601, applicable for imaging of P2X7R, a therapeutic target for neuroinflammation.