CAS 13367-85-6 Prostaglandin B2 (HCID 5280881)

기본 정보

CAS: 13367-85-6
표준 SMILES: CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1
InChIKey: PRFXRIUZNKLRHM-HKVRTXJWSA-N
분자식: C20H30O4
평균 분자량: 334.4 g/mol
단동위원소 질량: 334.21440944

개요

Prostaglandin B2 is a prostaglandins B. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B2(1-).

이름 및 식별자

우선 이름: Prostaglandin B2
IUPAC: (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
영어명: PROSTAGLANDIN B2
분자식: C20H30O4
분자량: 334.45

이름 및 동의어

prostaglandin B213367-85-6PGB2BIU61O9T9TCHEBI:28099DTXSID5086439115S-hydroxy-9-oxo-5Z,8(12),13E-prostatrienoic acidProsta-5,8(12),13-trien-1-oic acid, 15-hydroxy-9-oxo-, (5Z,13E,15S)-RefChem:869888DTXCID701764430(Z)-7-(2-((E)-3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl)hept-5-enoic acid635-050-8

이름 더 보기

PROSTAGLANDINS B2Mouse PGB2 ELISA KitMouse PGB2 Research Assayprostaglandinb2crystallinePROSTAGLANDIN B2 USP/EP/BPMYHXHCUNDDAEOZ-VLELWLJNSA-NProstaglandin B2 MaxSpecStandard

PGB2 (Prostaglandin B2)(Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid(Z)-7-(2-((S,E)-3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-1-en-1-yl)hept-5-enoic acid71431-28-2UNII-BIU61O9T9Tprosta-glandinb2Prosta-5,8(12),13-trien-1-oicacid, 15-hydroxy-9-oxo-, (5Z,13E,15S)-

데이터베이스 식별자

CAS: 13367-85-6

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 12
무거운 원자 수: 24
형식 전하: 0
복잡도: 500

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Prostaglandins [FA0301]

Collision Cross Section185.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]

물리화학적 성질

끓는 점: 537 · 537.0±50.0 °C(Predicted)
밀도: 1.118 · 1.118±0.06 g/cm3(Predicted)
인화점: -9 °C · -9 °C
저장 조건: 20 °C · −20°C
용해도: 100 mg/mL · 에탄올: ~100mg/mL
물리적 상태: 액체
산도 계수 (pKa): 4.74 · 4.74±0.10(Predicted)
색상: Colorless to light yellow
생물학적 소스: synthetic
BRN: 2153006 · 2153006
InChI: 1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.