3-TERT-부틸리속사졸-5-아민

3-Tert-butyl-1,2-oxazol-5-amine

HCID 2095694CAS 59669-59-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1cc(N)on1
InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N
분자식: C7H12N2O
평균 분자량: 140.18 g/mol
단동위원소 질량: 140.09496301

이름 및 식별자

우선 이름: 3-Tert-butyl-1,2-oxazol-5-amine
IUPAC: 3-tert-butyl-1,2-oxazol-5-amine
현지명: 3-TERT-부틸리속사졸-5-아민
영어명: 3-TERT-BUTYLISOXAZOL-5-AMINE
분자식: C7H12N2O
분자량: 140.18

이름 및 동의어

3-tert-butyl-1,2-oxazol-5-amineRefChem:505333690-447-359669-59-93-tert-Butylisoxazol-5-amine3-(tert-Butyl)isoxazol-5-amine3-tert-Butylisoxazole-5-amine5-AMINO-3-TERT-BUTYLISOXAZOLE3-tert-Butyl-isoxazol-5-ylamineMFCD052666975-Isoxazolamine, 3-(1,1-dimethylethyl)-3-tert-Butylisoxazol-5-ylamine

이름 더 보기

3-TERT-부틸리속사졸-5-아민5-AMINO-3-T-BUTYL ISOXAZOLE3-tert-Butyl-5-aminoisoxazole5-Amino-3-(tert-butyl)isoxazole3-tert-Butylisoxazol-5-amine ,97%

3-TERT-BUTYL-5-ISOXAZOLAMINE5-amino-3-(t-butyl)isoxazole5-amino-3-tert.-butyl-isoxazoleDTXSID60366513AKOS000116865PS-4070CS-0028753EN300-34185

데이터베이스 식별자

CAS: 59669-59-9
PubChem CID: 2095694
DTXSID: DTXSID60366513
ChEMBL: CHEMBL1904213
EC Number: 690-447-3
Nikkaji: J1.393.809A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 119

물리화학적 성질

끓는 점: 248.1 · 248.1±28.0 °C(Predicted)
밀도: 1.042 · 1.042±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): -0.31 · -0.31±0.50(Predicted)
InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3
InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N
SMILES: O1C(N)=CC(C(C)(C)C)=N1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；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.