(S)-4-N-Boc-2-메틸피페라진

(S)-1-Boc-3-methylpiperazine

HCID 7023035

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 147081-29-6
표준 SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIKey: FMLPQHJYUZTHQS-QMMMGPOBSA-N
분자식: C10H20N2O2
평균 분자량: 200.28 g/mol
단동위원소 질량: 200.15247789

이름 및 식별자

우선 이름: (S)-1-Boc-3-methylpiperazine
IUPAC: tert-butyl (3S)-3-methylpiperazine-1-carboxylate
현지명: (S)-4-N-Boc-2-메틸피페라진
영어명: (S)-1-Boc-3-methylpiperazine
분자식: C10H20N2O2
분자량: 200.28

이름 및 동의어

(S)-1-Boc-3-methylpiperazineRefChem:407796628-826-2147081-29-6(S)-4-N-Boc-2-methylpiperazine(S)-4-N-Boc-2-methyl piperazinetert-butyl (3S)-3-methylpiperazine-1-carboxylate(s)-tert-butyl 3-methylpiperazine-1-carboxylate(s)-1-boc-3-methyl-piperazinetert-butyl (S)-3-methylpiperazine-1-carboxylateMFCD02683204(S)-4-Boc-2-methylpiperazine

이름 더 보기

(S)-4-N-Boc-2-메틸피페라진4-HYDROXY-7-METHOXYQUINOLINE-2-CARBOXYLIC ACID(3S)-3-MethyL4-Hydroxy-7-methoxy-2-quinolinecarboxylic acidCPD2809-SM(S)-4-N-BOC-2-METHYL

1-Piperazinecarboxylic acid, 3-methyl-, 1,1-dimethylethyl ester, (3S)-EN300-108382(S)-tert-butyl-3-methylpiperazine-1-carboxylate(s)-3-methyl-piperazine-1-carboxylic acid tert-butyl ester1,1-dimethylethyl (3S)-3-methyl-1-piperazinecarboxylatetert-Butyl (S)-3-methyl-1-piperazinecarboxylate(s)-4-n-boc-2-methyl-piperazineG2N23R6RLJ

데이터베이스 식별자

CAS: 147081-29-6
PubChem CID: 7023035
DTXSID: DTXSID40427474
UNII: G2N23R6RLJ
EC Number: 628-826-2
Nikkaji: J3.705.063F

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 211

물리화학적 성질

녹는점: 40 · 40-45 °C
끓는 점: 268.7 · 268.7±15.0 °C(Predicted)
밀도: 0.997 · 0.997±0.06 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
산도 계수 (pKa): 8.52 · 8.52±0.40(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 노란색으로
InChI: InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKey: FMLPQHJYUZTHQS-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN[C@@H](C)C1

화학적 성질

colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2 (16.7%)；STOT SE 3 (96.3%)

안전 데이터

wgk: 3
ridadr: 3259
HS 번호: 29335990
risk_code: 37/38-41-34
hazard_code: Xi
safety_code: 26-39-45-36/37/39
F 고인화성물질: 10-34
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요(S)-1-Boc-3-methylpiperazine is a hydrophobic compound that is structurally modified from the tetracyclic family of drugs. It has been shown to inhibit tumor cell growth by binding to the oncogene, KRASG12C, and downregulating its expression. This compound also inhibits cancer cell growth through the inhibition of the PI3K/AKT signaling pathway. The pharmacological effects of (S)-1-Boc-3-methylpiperazine are dependent on its ability to bind with high affinity to KRASG12C and inhibit its activity.

용도Laboratory chemicals, Manufacture of substances.