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CAS No.: | 53321-09-8 |
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Name: | Nivalin P |
Molecular Structure: | |
Formula: | C22H29BrClN3O3 |
Molecular Weight: | 498.84096 |
Synonyms: | 6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol,4a,- 5,9,10,11,12-hexahydro-3-methoxy-11- methyl-,hydrobromide,(4aS,6R,8aS)-,mixt. with 4-pyridinamine monohydrochloride;Galanthamine, hydrobromide, mixt. with 4-pyridinamine monohydrochloride;Nivaline P; |
Boiling Point: | 461.2 °C at 760 mmHg |
Flash Point: | 232.7 °C |
PSA: | 81.57000 |
LogP: | 4.49140 |
This chemical is called Nivalin P, and it can also be named as Nivaline P. Its molecular formula is C22H29BrClN3O3. The CAS registry number of this chemical is 53321-09-8. In addition, its systematic name is Galanthamine, hydrobromide, mixt. with 4-pyridinamine monohydrochloride.
Other characteristics of the Nivalin P can be summarised as followings: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.05; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 21.76; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.93 Å2; (13)Flash Point: 232.7 °C; (14)Enthalpy of Vaporization: 76.08 kJ/mol; (15)Boiling Point: 461.2 °C at 760 mmHg; (16)Vapour Pressure: 2.65E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Br.Cl.n1ccc(N)cc1.O(c4cc3c2c(O\C1=C/C[C@@H](O)C[C@]12CCN(C)C3)c4)C
2.InChI: InChI=1/C17H21NO3.C5H6N2.BrH.ClH/c1-18-6-5-17-9-12(19)3-4-15(17)21-14-8-13(20-2)7-11(10-18)16(14)17;6-5-1-3-7-4-2-5;;/h4,7-8,12,19H,3,5-6,9-10H2,1-2H3;1-4H,(H2,6,7);2*1H/t12-,17-;;;/m1.../s1
3.InChIKey: RCQBRJXXHJPFEW-AURSVBPGBG
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
cat | LDLo | intraperitoneal | 22mg/kg (22mg/kg) | BEHAVIORAL: TREMOR | Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986. |
mouse | LD50 | intravenous | 9300ug/kg (9.3mg/kg) | BEHAVIORAL: EXCITEMENT | Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986. |
mouse | LD50 | subcutaneous | 22mg/kg (22mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE | Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986. |
rabbit | LDLo | intravenous | 6500ug/kg (6.5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986. |
rat | LD50 | intraperitoneal | 14mg/kg (14mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE | Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986. |
rat | LD50 | oral | 33mg/kg (33mg/kg) | | Acta Medica Kinki University. Vol. 19, Pg. 119, 1994. |
rat | LD50 | subcutaneous | 15600ug/kg (15.6mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE | Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986. |