CAS 1312445-63-8 Buparlisib Hydrochloride (HCID 66577015)

기본 정보

CAS: 1312445-63-8
표준 SMILES: Cl.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: DGPLYAXBXJXEID-UHFFFAOYSA-N
분자식: C18H22ClF3N6O2
평균 분자량: 446.9 g/mol
단동위원소 질량: 446.14448628

이름 및 식별자

우선 이름: Buparlisib Hydrochloride
IUPAC: 5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochloride
현지명: NVP-BKM120(염산염)
영어명: Buparlisib Hydrochloride
분자식: C18H22ClF3N6O2
분자량: 446.86

이름 및 동의어

1312445-63-8Buparlisib hydrochlorideBuparlisib hydrochloride [USAN]BKM-120AAA194LK4P5K1DTXSID50156980BUPARLISIB HYDROCHLORIDE [JAN]BUPARLISIB HYDROCHLORIDE [WHO-DD]2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-, hydrochloride (1:1)5-(2,6-Bis(morpholin-4-yl)pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine monohydrochloride5-[2,6-Bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine monohydrochlorideRefChem:570493

이름 더 보기

NVP-BKM120(염산염)CS-2154BKM 120AAANVP-BKM120 HClBuparlisib HClBKM-120 (HCl salt)NVP-BKM120 HCl saltBKM120 hydrochlorideBKM-120 hydrochlorideBKM 120 hydrochlorideNVP-BKM120 (HYDROCHLORI

DTXCID0079471NVP-BKM120 HydrochlorideBuparlisib (Hydrochloride)NVP-BKM120 (Hydrochloride)BKM120-AAA5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochlorideBKM120 (Hydrochloride); NVP-BKM120 (Hydrochloride)UNII-194LK4P5K1

물성

구조 계산 물성

극성 표면적: 89.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 11
회전 가능 결합 수: 3
무거운 원자 수: 30
형식 전하: 0
복잡도: 530

물리화학적 성질

저장 조건: -20 °C · Store at -20°C
용해도: 44.7 mg/mL · ≥44.7 mg/mL in DMSO; ≥52.8 mg/mL in H2O with gentle warming; ≥96 mg/mL in EtOH with gentle warming
물리적 상태: 고체
색상: White to yellow
InChI: InChI=1S/C18H21F3N6O2.ClH/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h9-11H,1-8H2,(H2,22,23);1H
InChIKey: DGPLYAXBXJXEID-UHFFFAOYSA-N
SMILES: C(C1=CC(N)=NC=C1C1=NC(N2CCOCC2)=NC(N2CCOCC2)=C1)(F)(F)F.Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P203, P260, P264, P270, P273, P280, P301+P316, P318, P319, P321, P330, P391, 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.