CAS No.561-20-6,Cacotheline Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	561-20-6
Name:	Cacotheline

Formula:	C₂₁H₂₁N₃O₇
Molecular Weight:	427.4073
Synonyms:	Cacotheline (6CI,7CI,8CI);7,9-Methano-7H-oxepino[3,4-a]pyrrolo[2,3-d]carbazole-13-acetic acid,2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-,(4bS,7S,7aS,8aR,13S,13aR,13bS)-;Kacotheline;NSC 5069;9,10-Secostrychnidin-10-oicacid, 2,3-dihydro-4-nitro-2,3-dioxo-;[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name);2,3-Dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic Acid;2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid;
EINECS:	209-215-6
Density:	1.62 g/cm³
Melting Point:	>299.85°C
Boiling Point:	695.8 °C at 760 mmHg
Flash Point:	374.6 °C
Safety:	22-24/25
PSA:	141.76000
LogP:	0.82490

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Specification

The 17-Norcuran-16-propanoicacid, 19,20-didehydro-b,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (bS,16b)-, with the CAS registry number 561-20-6 and EINECS registry number 209-215-6, has the systematic name of [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name). It belongs to the following product categories: Alkaloids; Biochemistry; Indole Alkaloids. And the molecular formula of the chemical is C₂₁H₂₁N₃O₇. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of 17-Norcuran-16-propanoicacid, 19,20-didehydro-b,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (bS,16b)- are as followings: (1)ACD/LogP: -1.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.55; (4)ACD/LogD (pH 7.4): -3.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 121.97 Å²; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 102.94 cm³; (15)Molar Volume: 263.3 cm³; (16)Polarizability: 40.81×10^-24cm³; (17)Surface Tension: 82.8 dyne/cm; (18)Density: 1.62 g/cm³; (19)Flash Point: 374.6 °C; (20)Enthalpy of Vaporization: 111.03 kJ/mol; (21)Boiling Point: 695.8 °C at 760 mmHg; (22)Vapour Pressure: 3.38E-21 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)C=1C(=O)C(=O)/C=C3\C=1N[C@H]4[C@H]2[C@@H]6/C(=C\CO[C@H]2CC(=O)O)CN5CC[C@]34[C@@H]5C6
(2)InChI: InChI=1/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1
(3)InChIKey: IVEMPCACOMNRGI-OFDJEBHLBG