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53321-09-8

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Basic Information
CAS No.: 53321-09-8
Name: Nivalin P
Molecular Structure:
Molecular Structure of 53321-09-8 (Nivalin P)
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
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Specification

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
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986.

mouse

LD50

intravenous

9300ug/kg (9.3mg/kg)

BEHAVIORAL: EXCITEMENT
GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986.

mouse

LD50

subcutaneous

22mg/kg (22mg/kg)

SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE
BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

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
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986.

rat

LD50

intraperitoneal

14mg/kg (14mg/kg)

SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE
BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

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
BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

Eksperimentalna Meditsina i Morfologiya. Vol. 25(3), Pg. 28, 1986.