1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

HCID 268472CAS 15761-39-4

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)O
InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N
분자식: C10H17NO4
평균 분자량: 215.25 g/mol

이름 및 식별자

우선 이름: 1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
영어명: Boc-DL-Pro-OH
분자식: C10H17NO4
분자량: 215.25

이름 및 동의어

59433-50-01-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid1-((tert-butoxy)carbonyl)pyrrolidine-2-carboxylic acidRefChem:419121854-296-9Boc-DL-Pro-OH1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acidN-Boc-DL-proline1-(tert-Butoxycarbonyl)prolineBOC-DL-ProlineMFCD005209151-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

이름 더 보기

NSC 108689AKOS 91525Boc-DL-ProN-Boc-DL-proline,98%REF DUPL: Boc-DL-Pro-OHBOC-DL-PRO-OH USP/EP/BP

Pyrrolidine-1,2-Dicarboxylic Acid 1-Tert-Butyl EsterSCHEMBL67045HMS3343H1191716-96-0AB01652BS-4221N-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2-CARBOXYLIC ACIDM03315

데이터베이스 식별자

CAS: 15761-39-4、37784-17-1、59433-50-0、91716-96-0
PubChem CID: 268472
ChEMBL: CHEMBL1702785
EC Number: 854-296-9
Nikkaji: J2.540.441F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 269

물리화학적 성질

녹는점: 133 · 133-135°C
끓는 점: 337.2 · 337.2±35.0 °C(Predicted)
밀도: 1.201 · 1.201±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.01 · 4.01±0.20(Predicted)
InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1C(O)=O

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.