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Cas Database

Name	13-Azacyclotridecan-1-one	EINECS	213-424-8
CAS No.	947-04-6	Density	0.884g/cm³
PSA	29.10000	LogP	3.34600
Solubility	223mg/L at 20℃	Melting Point	150-153 °C(lit.)
Formula	C12H23 N O	Boiling Point	314.9°Cat760mmHg
Molecular Weight	197.321	Flash Point	188.2°C
Transport Information	N/A	Appearance	N/A
Safety	Moderately toxic by intraperitoneal route. When heated to decomposition it emits toxic vapors of NO_x.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1-Aza-2-cyclotridecanone;12-Aminododecanoic acid lactam;2-Oxododecamethylenimine;Cyclododecalactam;Dodecalactam;Dodecanoic acid, 12-amino-, lactam;Dodecanolactam;Dodecyllactam;Laurin lactam;Laurinolactam;Laurolactam;Lauryl lactam;NSC77100;w-Dodecalactam;w-Dodecanolactam;w-Laurolactam;	Article Data	122

13-Azacyclotridecan-1-one Synthetic route

: 946-89-4
cyclododecanone oxime

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With 1,3,5-trichloro-2,4,6-triazine In acetonitrile for 1h; Product distribution / selectivity; Heating / reflux;	100%
With 1,3,5-trichloro-2,4,6-triazine In Isopropylbenzene; Cyclooctan at 113℃; for 0.5h; Product distribution / selectivity;	100%
With 1,3,5-trichloro-2,4,6-triazine In octane at 113℃; for 1h; Product distribution / selectivity;	100%

: 1074-51-7
cyclooctanone oxime

: 946-89-4
cyclododecanone oxime

A: 935-30-8
2-azacyclononanone

B: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With 1,3,5-trichloro-2,4,6-triazine In Cyclooctan at 113℃; for 0.5h; Product distribution / selectivity;	A 50% B 100%

: 946-89-4
cyclododecanone oxime

2,4-dichloro-6-cyclododecylidene'aminooxy-1,3,5-triazine: 2,4-dichloro-6-cyclododecylidene'aminooxy-1,3,5-triazine

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
In acetonitrile	100%

: 946-89-4
cyclododecanone oxime

: 1178530-68-1
2-chloro-4,6-bis(cyclododecylidene-aminooxy)-1,3,5-triazine

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With hydrogenchloride In acetonitrile	100%

: azacyclotridec-10-en-2-one

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr;	99%

: 830-13-7
cyclododecanone

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With sodium azide; sulfuric acid In ethyl acetate at 60 - 77℃; for 2h; Reagent/catalyst; Solvent; Temperature;	98%
With sodium azide; sulfuric acid; silica gel at 60℃; for 0.5h; Schmidt reaction;	95%
With hydroxylamine hydrochloride In benzonitrile at 90℃; for 12h; Beckmann Rearrangement; Inert atmosphere;	95%

: 3046-04-6
cyclododecanone oxime hydrochloride

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With sulfuric acid for 0.416667h; Product distribution / selectivity;	95.1%

: 136848-31-2
C15H31NOSi

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
silver hexafluoroantimonate; antimonypentachloride In dichloromethane; acetonitrile for 3h; Heating;	77%
With silver hexafluoroantimonate; antimonypentachloride In acetonitrile for 3h; Heating;	77%

: 1-[3-(tritylthio)propanoyl]-1-azacyclotridecan-2-one

A: 947-04-6
2-azacyclotridecanone

B: 1-thia-5-azacycloheptadecane-4,17-dione

Conditions

Conditions	Yield
Stage #1: 1-[3-(tritylthio)propanoyl]-1-azacyclotridecan-2-one With trifluoroacetic acid In dichloromethane for 0.05h; Inert atmosphere; Stage #2: With chlorotriisopropylsilane In dichloromethane for 0.5h; Inert atmosphere; Stage #3: With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 18h; Reagent/catalyst;	A 4% B 56%

: 693-57-2
12-Aminododecanoic acid

: 947-04-6
2-azacyclotridecanone

Conditions

Conditions	Yield
With triethylamine; N-Hexadecyl-2-chloropyridinium iodide In 1,2-dichloro-ethane at 70℃; for 24h;	50%
With di(n-butyl)tin oxide In 1,3,5-trimethyl-benzene for 24h; Heating;	25%
With triethylamine; N-Hexadecyl-2-chloropyridinium iodide In 1,2-dichloro-ethane at 70℃; for 24h; Mechanism; also with N-methyl-2-chloropyridinium iodide, effect of micelles;

13-Azacyclotridecan-1-one Consensus Reports

Reported in EPA TSCA Inventory.

13-Azacyclotridecan-1-one Specification

The chemical synonyms of 13-Azacyclotridecan-1-one(CAS NO.947-04-6) are 1-Aza-2-cyclotridecanone; 2-Oxo-dodecamethylenimine; Aza-cyclotridecan-2-on; Azacyclotridecan-2-one; Cyclododecalactam; Dodecalactam; Dodecanoic acid, 12-amino-, lactam.

Physical properties about 13-Azacyclotridecan-1-one are: (1)ACD/LogP: 3.123; (2)ACD/LogD (pH 5.5): 3.12; (3)ACD/LogD (pH 7.4): 3.12; (4)ACD/BCF (pH 5.5): 139.21; (5)ACD/BCF (pH 7.4): 139.21; (6)ACD/KOC (pH 5.5): 1191.36; (7)ACD/KOC (pH 7.4): 1191.36; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Index of Refraction: 1.44; (11)Molar Refractivity: 58.819 cm³; (12)Molar Volume: 223.152 cm³; (13)Polarizability: 23.318 10-24cm³; (14)Surface Tension: 28.2719993591309 dyne/cm; (15)Density: 0.884 g/cm³; (16)Flash Point: 188.153 °C; (17)Enthalpy of Vaporization: 55.609 kJ/mol; (18)Boiling Point: 314.889 °C at 760 mmHg;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14);
(2)InChIKey=JHWNWJKBPDFINM-UHFFFAOYSA-N;
(3)SmilesC1(CCCCCCCCCCCN1)=O

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	500mg/kg (500mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1058, 1971.

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