N-BOC-3-메틸-4-피페리딘카르복실산

N-Boc-3-methyl-4-piperidinecarboxylic acid

HCID 4248616CAS 512822-50-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1CN(C(=O)OC(C)(C)C)CCC1C(=O)O
InChIKey: ZFQQTPBWJCJGSV-UHFFFAOYSA-N
분자식: C12H21NO4
평균 분자량: 243.3 g/mol

이름 및 식별자

우선 이름: N-Boc-3-methyl-4-piperidinecarboxylic acid
IUPAC: 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
현지명: N-BOC-3-메틸-4-피페리딘카르복실산
영어명: N-Boc-3-methyl-4-piperidinecarboxylic acid
분자식: C12H21NO4
분자량: 243.3

이름 및 동의어

512822-50-3N-Boc-3-methyl-4-piperidinecarboxylic acidRefChem:829317805-004-31-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid1-N-Boc-3-methyl-piperidine-4-carboxylic acidMFCD034261473-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic Acid1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid1-Boc-3-methylpiperidine-4-carboxylic AcidCIS-1-N-BOC-3-METHYL-ISONIPECOTICACIDtrans-1-N-Boc-3-methyl-piperidine-4-carboxylic acid

이름 더 보기

N-BOC-3-메틸-4-피페리딘카르복실산CAS:512822-50-31-[(tert-Butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid - [B94703]

trans-1-(tert-butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid1,4-Piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) esterSCHEMBL408313(3R,4R)-rel-1-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acidZFQQTPBWJCJGSV-UHFFFAOYSA-N1-tert-butoxycarbonyl-3-methyl-piperidine-4-carboxylic acidMVA822503-Methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-piperidinecarbo xylic acid

데이터베이스 식별자

CAS: 512822-50-3
PubChem CID: 4248616
EC Number: 805-004-3

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 308

물리화학적 성질

끓는 점: 359.5 · 359.5±35.0 °C(Predicted)
밀도: 1.121 · 1.121±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 4.57 · 4.57±0.40(Predicted)
InChI: InChI=1S/C12H21NO4/c1-8-7-13(6-5-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKey: ZFQQTPBWJCJGSV-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(O)=O)C(C)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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야 · 1건

용도N-Boc-3-methyl-4-piperidinecarboxylic Acid is a boc protected 3-methyl-4-piperidinecarboxylic Acid which is used in the preparation of indazole and pyrrolopyridine derivatives. These derivatives are useful in the treatment of Alzheimer-type dementia as 5-HT4 receptor agonists.