5-TERT-부틸-2-페닐-2H-피라졸-3-일라민

3-tert-butyl-1-phenyl-1H-pyrazol-5-amine

HCID 770634CAS 126208-61-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1cc(N)n(-c2ccccc2)n1
InChIKey: GFWSTBBSSBVVQP-UHFFFAOYSA-N
분자식: C13H17N3
평균 분자량: 215.29 g/mol
단동위원소 질량: 215.14224754

이름 및 식별자

우선 이름: 3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
IUPAC: 3-tert-butyl-1-phenylpyrazol-5-amine
현지명: 5-TERT-부틸-2-페닐-2H-피라졸-3-일라민
영어명: 5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine
분자식: C13H17N3
분자량: 215.29

이름 및 동의어

126208-61-53-tert-butyl-1-phenyl-1H-pyrazol-5-amineDTXSID00354373RefChem:505353DTXCID70305433674-883-15-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine3-(tert-Butyl)-1-phenyl-1H-pyrazol-5-amine5-tert-butyl-2-phenylpyrazol-3-amine5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylaminMFCD020915355-amino-3-tert-butyl-1-phenylpyrazole

이름 더 보기

5-TERT-부틸-2-페닐-2H-피라졸-3-일라민BUTTPARK 30\09-715-tert-butyl-2-phenyl-3-pyrazolamine3-(1,1-Dimethylethyl)-1-phenyl-1H-pyrazol-5-amineJR-13712, 3-Tert-butyl-1-phenyl-1H-pyrazol-5-amine, 98%

1H-PYRAZOL-5-AMINE, 3-(1,1-DIMETHYLETHYL)-1-PHENYL-EN300-05298BAS 070999125-tert-butyl-2-phenyl-pyrazol-3-amineEnamine_005580SCHEMBL1264553SCHEMBL27640759GFWSTBBSSBVVQP-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 126208-61-5
PubChem CID: 770634
DTXSID: DTXSID00354373
EC Number: 674-883-1
Nikkaji: J1.393.946B

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 43.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 228

물리화학적 성질

녹는점: 59 · 59-61°C
끓는 점: 356.3 · 356.3±30.0 °C(Predicted)
밀도: 1.07 · 1.07±0.1 g/cm3(Predicted)
산도 계수 (pKa): 3.96 · 3.96±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C13H17N3/c1-13(2,3)11-9-12(14)16(15-11)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
InChIKey: GFWSTBBSSBVVQP-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(N)n(n1)-c2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.