Efavirenz aminoalcohol

HCID 11033574CAS 209414-27-7

기본 정보

표준 SMILES: Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIKey: KEMUGFRERPPUHB-LBPRGKRZSA-N
분자식: C13H11ClF3NO
평균 분자량: 289.68 g/mol
단동위원소 질량: 289.04812631

이름 및 식별자

우선 이름: Efavirenz aminoalcohol
IUPAC: (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
영어명: (S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol
분자식: C13H11ClF3NO
분자량: 289.68

이름 및 동의어

209414-27-7Efavirenz aminoalcohol(S)-1-(2-AMINO-5-CHLOROPHENYL)-1-(TRIFLUOROMETHYL)-3-CYCLOPROPYL-2-PROPYN-1-OL(S)-2-(2-AMINO-5-CHLOROPHENYL)-4-CYCLOPROPYL-1,1,1-TRIFLUOROBUT-3-YN-2-OL154598-58-0MFCD09751012(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol(S)-2-(2-Amino-5-chloro-phenyl)-4-cyclopropyl-1,1,1-trifluoro-but-3-yn-2-olEfavirenz USP Related Compound AZ3E01963ZY(S)-2-(2-AMINO-5-CHLOROPHENYL)-4-CYCLOPROPYL-1,1,1-TRIFLUORO-3-BUTYN-2-OLEfavirenz impurity A

이름 더 보기

Efavirenz USP RC AEfavirenz Impurity 5Efavirenz IP Impurity EEfavirenz Related CoMpound A(S)-2-(2-Amino-5-chlorophenyl)-4-cyEfavirenz Impurity 5(Efavirenz IP Impurity E)(S)-1-(2-Amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopr...

Efavirenz IP Imp EEFAVIRENZ IMPURITY ESCHEMBL524307UNII-Z3E01963ZYCHEMBL3344471SCHEMBL30436667DTXSID30175119(-)-EFAVIRENZ AMINOALCOHOL

데이터베이스 식별자

CAS: 209414-27-7
PubChem CID: 11033574
DTXSID: DTXSID30175119
ChEMBL: CHEMBL3344471
UNII: Z3E01963ZY
EC Number: 606-673-2
Nikkaji: J1.067.505G

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 46.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 409

물리화학적 성질

녹는점: 134 · 134-136°C
끓는 점: 425.1 · 425.1±45.0 °C(Predicted)
밀도: 1.46 · 1.46
저장 조건: 2 · 2-8°C(protect from light)
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 9.13 · 9.13±0.24(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 제약
InChI: 1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
InChIKey: KEMUGFRERPPUHB-LBPRGKRZSA-N
SMILES: FC(F)(F)[C@@](O)(c2c(ccc(c2)Cl)N)C#CC1CC1