Rifamycin, 1,4-Dideoxy-1,4-dihydro-1,4-dioxo-

rifamycin · 100722 · 1,4-dideoxy-1,4-dihydro-1,4-dioxo-rifamycin · rifomycins · nci144-130 · RIFAMYCIN S · RIFAMPICIN S · Rifamycin S CRS

Identifikatoren & physikalische Daten

CAS No.	13553-79-2
Summenformel	C37H45NO12
Durchschnittliche Molmasse	695,8 g/mol
Monoisotopische Masse	695,29417588 g/mol
SMILES	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey	BTVYFIMKUHNOBZ-ODRIEIDWSA-N
PubChem CID	6436726
ChEMBL	CHEMBL236921
ChEBI	CHEBI:34948
EC No.	236-938-4
DTXSID	DTXSID301043935
Lokaler Name	Rifamycin, 1,4-Dideoxy-1,4-dihydro-1,4-dioxo-

XLogP	4,1
Polarare Oberfläche (TPSA)	195
H-Brücken-Donoren	4
H-Brücken-Akzeptoren	12
Frei drehbare Bindungen	3
Schwere Atome	50
Formalladung	0
Komplexität	1.480
Schmelzpunkt	179-181°C (dec.)
Siedepunkt	700.89°C (rough estimate)
Dichte	1.2387 (rough estimate)
Brechungsindex	1.6630 (estimate)
Lagerbedingungen	-20°C Freezer
Löslichkeit	Benzene (Slightly), Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	3.85±0.70(Predicted)
Farbe	Orange to Dark Orange
Merck	14,8217
InChIKey	BTVYFIMKUHNOBZ-ODRIEIDWSA-N
SMILES	C1[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](C(=O)OC)[C@@H](C)[C@H](OC)C=CO[C@]2(C)C(=O)C3C4C(=O)C=C(NC(=O)C(C)=CC=1)C(=O)C=4C(O)=C(C)C=3O2 \|c:38,t:21,40\|

GHS-Einstufung	WarningH302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P273, P301+P317, P308+P316, P330, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 16-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17133
Hazard Classes and Categories	Acute Tox. 4 (40%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2941.90.1050
RTECS-Nr.	KD1925000
Toxizität	LD50 in mice (mg/kg): 122 i.v.258 i.p.3000 orally (Sensi, 1964)
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	STOT RE 2 Oral

Rifamycin S (Rifaximin EP Impurity E) is a semi-synthetic antibiotic.