CAS No.35891-70-4,MYRIOCIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	35891-70-4
Name:	MYRIOCIN
Article Data:	11

Formula:	C₂₁H₃₉NO₆
Molecular Weight:	401.544
Synonyms:	6-Eicosenoicacid, 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-, [2S-(2R,3S,4S*,6E)]-;(+)-Myriocin;(2S,3R,4R)-(E)-2-Amino-3,4-dihydroxy-2-hydroxymethyl-14-oxoeicos-6-enoic acid;ISP-I;Myriocin;Thermozymocidin;(E)-(2S,3R,4R)-2-Amino-3,4-dihydroxy-2-hydroxymethyl-14-oxo-icos-6-enoic acid;
EINECS:	636-862-5
Density:	1.123 g/cm³
Melting Point:	170-172℃
Boiling Point:	636.7 °C at 760 mmHg
Flash Point:	338.8 °C
Solubility:	methanol: 2 mg/mL
Hazard Symbols:	Xi; Xn
Risk Codes:	22
Safety:	24/25
PSA:	141.08000
LogP:	3.00930

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Specification

The 6-Eicosenoic acid,2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-, (2S,3R,4R,6E)-, with the CAS registry number 35891-70-4, has the systematic name of (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid. It is a kind of off-white powder, and it is also harmful if swallowed. The molecular formula of the chemical is C₂₁H₃₉NO₆. What's more, it should be stored at 2-8°C.

The characteristics of 6-Eicosenoic acid,2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-, (2S,3R,4R,6E)- are as followings: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 2.93; (6)ACD/BCF (pH 7.4): 2.85; (7)ACD/KOC (pH 5.5): 14.65; (8)ACD/KOC (pH 7.4): 14.21; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 74.3 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 109.01 cm³; (15)Molar Volume: 357.5 cm³; (16)Polarizability: 43.21×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.123 g/cm³; (19)Flash Point: 338.8 °C; (20)Enthalpy of Vaporization: 107.77 kJ/mol; (21)Boiling Point: 636.7 °C at 760 mmHg; (22)Vapour Pressure: 6.88E-19 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better wear suitable protective clothing.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@](N)([C@@H](O)[C@H](O)C/C=C/CCCCCCC(=O)CCCCCC)CO
(2)InChI: InChI=1/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
(3)InChIKey: ZZIKIHCNFWXKDY-GNTQXERDBW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LDLo	subcutaneous	250ug/kg (0.25mg/kg)	"Antibiotics: Origin, Nature, and Properties," Korzyoski, T., et al., eds., Washington, DC, American Soc. for Microbiology, 1978Vol. 3, Pg. 2067, 1978.
mouse	LD50	intraperitoneal	5mg/kg (5mg/kg)	Journal of Antibiotics. Vol. 25, Pg. 109, 1972.
mouse	LD50	oral	300mg/kg (300mg/kg)	Journal of Antibiotics. Vol. 25, Pg. 109, 1972.
rat	LD50	intraperitoneal	2mg/kg (2mg/kg)	Journal of Antibiotics. Vol. 25, Pg. 109, 1972.