SG-275
기본 정보
- CAS
209414-26-6- 표준 SMILES
COc1ccc(C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)O2)cc1- InChIKey
UTEUZELNJWOZOI-ANYOKISRSA-N- 분자식
- C21H17ClF3NO2
- 평균 분자량
- 407.8 g/mol
- 단동위원소 질량
- 407.089991
이름 및 식별자
- 우선 이름
- SG-275
- IUPAC
- (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
- 영어명
- (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine_x000b_(Mixture of 2 Diastereomers)
- 분자식
- C21H17ClF3NO2
- 분자량
- 407.81
이름 및 동의어
Efavirenz impurity I209414-26-6SG-275S40TCL042SUNII-S40TCL042S(2RS,4S)-6-Chloro-4-(2-cyclopropyleth-1-yn-1-yl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazineRefChem:202983EFAVIRENZ IMPURITY I [WHO-IP](4S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzEfavirenz Impurity 9(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine
이름 더 보기
Efavirenz IP Imp JEfavirenz Impurity JEfavirenz IP Impurity JEfavirenz Impurity 10(Efavirenz IP Impurity J)Efavirenz Impurity 13 (Mixture of Diastereomers)2H-3,1-Benzoxazine, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-, (4S)-(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine (Mixture of 2 Diastereomers)(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine\n(Mixture of 2 Diastereomers)(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-3,1-benzoxazine_x000b_(Mixture of 2 Diastereomers)
데이터베이스 식별자
- CAS
209414-26-6- PubChem CID
- 11825698
- UNII
- S40TCL042S
- Nikkaji
- J1.518.905C
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 30.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 633
물리화학적 성질
- 녹는점
- 97 · 97-100°C
- 끓는 점
- 515.1 · 515.1±50.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 메탄올(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -0.71 · -0.71±0.60(Predicted)
- 색상
- 황백색에서 노란색까지
화학적 성질
Off-White Solid
화학 및 산업
응용 분야
용도An impurity arising in the synthesis of Efavirenz (E425000).
관련 반응
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