Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

Cacotheline

Related Products

Hot Products

Basic Information Post buying leads Suppliers
Name

Cacotheline

EINECS 209-215-6
CAS No. 561-20-6 Density 1.62 g/cm3
PSA 141.76000 LogP 0.82490
Solubility N/A Melting Point >299.85°C
Formula C21H21N3O7 Boiling Point 695.8 °C at 760 mmHg
Molecular Weight 427.4073 Flash Point 374.6 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 561-20-6 (Cacotheline) Hazard Symbols N/A
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;

 

Cacotheline 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

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 561-20-6