CAS 101692-02-8 Descarboxymethyl treprostinil (HCID 11174966)

기본 정보

CAS: 101692-02-8
표준 SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(O)c3C[C@H]2C[C@H]1O
InChIKey: UTGPMEMKMRVGNE-HUTLKBDOSA-N
분자식: C21H32O3
평균 분자량: 332.5 g/mol

이름 및 식별자

우선 이름: Descarboxymethyl treprostinil
IUPAC: (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
영어명: (1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]indene-2,5-diol
분자식: C21H32O3
분자량: 332.48

이름 및 동의어

101692-02-8Descarboxymethyl treprostinilI3U17TZJ64UNII-I3U17TZJ64(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-L-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-2,5-diol1H-Benz(f)indene-2,5-diol, 2,3,3a,4,9,9a-hexahydro-1-((3S)-3-hydroxyoctyl)-, (1R,2R,3aS,9aS)-RefChem:200439(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]indene-2,5-diol(1R,2R,3aS,9aS)-1-((S)-3-Hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diol(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol(1R,2R,3aS,9aS)-1-[(S)-3-Hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,5-diolTreprostinil Impurity 1

이름 더 보기

98% 240UT15 N-2Treprostinil Descarboxymethyl9a-Hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]indene-2(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1-[(3S)-3-hydroxyoct...(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-2,5-diol

MFCD30478439(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-Hexahydro-1-((3S)-3-hydroxyoctyl)-1H-benz[f]indene-2,5-diol5-diolTreprostinil IntermediatesSCHEMBL433054SCHEMBL16322885SCHEMBL303603909aS)-2

데이터베이스 식별자

CAS: 101692-02-8
PubChem CID: 11174966
UNII: I3U17TZJ64

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 60.7 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 24
형식 전하: 0
복잡도: 385

물리화학적 성질

녹는점: 113 · 113-115 °C
끓는 점: 506.1 · 506.1±50.0 °C(Predicted)
밀도: 1.106 · 1.106±0.06 g/cm3(Predicted)
산도 계수 (pKa): 10.34 · 10.34±0.60(Predicted)
InChI: InChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21+/m0/s1
InChIKey: UTGPMEMKMRVGNE-HUTLKBDOSA-N
SMILES: [C@@H]1(CC[C@@H](O)CCCCC)[C@]2([H])[C@@]([H])(CC3=C(O)C=CC=C3C2)C[C@H]1O

화학 및 산업

응용 분야 · 1건

용도Descarboxymethyl Treprostinil is an impurity in the synthesis of Treprostinil (T719500), Synthetic analog of Prostacyclin (P839060). Antihypertensive. Treprostinil, marketed under the trade name Remodulin is a medication used to treat pulmonary arterial hypertension (PAH).

공급사100 곳

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

화합물 노트

불러오는 중…