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Basic Information

Molecular Structure:
CAS No.:	150683-30-0
Name:	Tolvaptan
Article Data:	18

Formula:	C₂₆H₂₅ClN₂O₃
Molecular Weight:	448.949
Synonyms:	7-Chloro-5-hydroxy-1-(2-methyl-4-(2-methylbenzoylamino)benzoyl)2,3,4,5-tetrahydro-1H-1-benzazepine;Benzamide, N-(4-((7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl-;N-[4-[(5R)-7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;
EINECS:	691-537-5
Density:	1.311 g/cm³
Melting Point:	219-222°C
Boiling Point:	594.4 °C at 760 mmHg
Flash Point:	313.3 °C
PSA:	69.64000
LogP:	5.82110

Synthetic route

: 137973-76-3
MOP-21826

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate at 0℃; for 2h;	96%
With methanol; sodium tetrahydroborate at 20℃; for 5h;	94%
With sodium bis(2-methoxyethoxy)aluminium dihydride In tetrahydrofuran at -5 - 20℃; Solvent;	94.2%

: 137973-76-3
MOP-21826

A: C34H32ClN3O4

B: C42H36ClN3O5

C: C42H38ClN3O5

D: C42H38ClN3O5

E: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Stage #1: MOP-21826 With sodium tetrahydroborate In methanol for 1h; Stage #2: With hydrogenchloride In methanol; water at 20℃;	A n/a B n/a C n/a D n/a E 90%

...Expand

: (±)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol

: 331947-69-4
2-methyl-4-(2-methylbenzoylamino)benzoic acid chloride

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
With 2,6-dimethylpyridine In N,N-dimethyl acetamide; water at 0℃; for 2h; Reagent/catalyst;	72%

: 2,2-dimethyl-propionic acid 7-chloro-1-[2-methyl-4-(2-methyl-benzoylamino)-benzoyl]-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl ester

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water at 50℃; for 2h;
With sodium hydroxide; ethanol; water at 50℃; for 2h;

: 804498-94-0
(rac)-7-chloro-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl pivalate

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: 96 percent / hydroxylamine hydrochloride; sodium acetate / ethanol; H2O / 2 h / Heating 2: PCl5 / CH2Cl2 / 2 h / 20 °C 3: acetic acid; Zn / 0.5 h / Heating 4: BH3*THF / tetrahydrofuran / 0.5 h / Heating 5: 98 percent / triethylamine / CH2Cl2 / 1 h / 20 °C 6: 82 percent / hydrochloric acid; SnCl2 / ethanol / 2 h / Heating 7: triethylamine / CH2Cl2 / 1 h / 20 °C 8: NaOH / ethanol; H2O / 2 h / 50 °C View Scheme

Yield

Multi-step reaction with 8 steps
1: 96 percent / hydroxylamine hydrochloride; sodium acetate / ethanol; H2O / 2 h / Heating
2: PCl5 / CH2Cl2 / 2 h / 20 °C
3: acetic acid; Zn / 0.5 h / Heating
4: BH3*THF / tetrahydrofuran / 0.5 h / Heating
5: 98 percent / triethylamine / CH2Cl2 / 1 h / 20 °C
6: 82 percent / hydrochloric acid; SnCl2 / ethanol / 2 h / Heating
7: triethylamine / CH2Cl2 / 1 h / 20 °C
8: NaOH / ethanol; H2O / 2 h / 50 °C
View Scheme

: 863762-10-1
2,2-dimethylpropionic acid 7-chloro-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl ester

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 98 percent / triethylamine / CH2Cl2 / 1 h / 20 °C 2: 82 percent / hydrochloric acid; SnCl2 / ethanol / 2 h / Heating 3: triethylamine / CH2Cl2 / 1 h / 20 °C 4: NaOH / ethanol; H2O / 2 h / 50 °C View Scheme

: 2,2-dimethyl-propionic acid 7-chloro-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl ester

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: BH3*THF / tetrahydrofuran / 0.5 h / Heating 2: 98 percent / triethylamine / CH2Cl2 / 1 h / 20 °C 3: 82 percent / hydrochloric acid; SnCl2 / ethanol / 2 h / Heating 4: triethylamine / CH2Cl2 / 1 h / 20 °C 5: NaOH / ethanol; H2O / 2 h / 50 °C View Scheme

: 863762-02-1
2,2-dimethylpropionic acid 4-[(E)-hydroxyimino]-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl ester

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: PCl5 / CH2Cl2 / 2 h / 20 °C 2: acetic acid; Zn / 0.5 h / Heating 3: BH3*THF / tetrahydrofuran / 0.5 h / Heating 4: 98 percent / triethylamine / CH2Cl2 / 1 h / 20 °C 5: 82 percent / hydrochloric acid; SnCl2 / ethanol / 2 h / Heating 6: triethylamine / CH2Cl2 / 1 h / 20 °C 7: NaOH / ethanol; H2O / 2 h / 50 °C View Scheme

: 2,2-dimethyl-propionic acid 3,3,7-trichloro-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl ester

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: acetic acid; Zn / 0.5 h / Heating 2: BH3*THF / tetrahydrofuran / 0.5 h / Heating 3: 98 percent / triethylamine / CH2Cl2 / 1 h / 20 °C 4: 82 percent / hydrochloric acid; SnCl2 / ethanol / 2 h / Heating 5: triethylamine / CH2Cl2 / 1 h / 20 °C 6: NaOH / ethanol; H2O / 2 h / 50 °C View Scheme

: 863762-24-7
2,2-dimethylpropionic acid 7-chloro-1-(4-amino-2-methylbenzoyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl ester

: 150683-30-0
tolvaptan

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine / CH2Cl2 / 1 h / 20 °C 2: NaOH / ethanol; H2O / 2 h / 50 °C View Scheme

Raw Materials

Downstream Products

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Specification

1. Introduction of Tolvaptan

Tolvaptan, with the IUPAC Name of N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide, is one kind of white powder. This chemical belongs to the Classification Code which include Treatment of congestive heart failure and hyponatremia [vasopressin V2 receptor antagonist]; Vasopressin V2 Receptor Antagonist.

2. Properties of Tolvaptan

Tolvaptan has the following properties: (1)Freely Rotating Bonds: 4; (2)Polar Surface Area: 49.85; (3)Index of Refraction: 1.663; (4)Molar Refractivity: 126.96 cm³; (5)Molar Volume: 342.4 cm³; (6)Surface Tension: 59.7 dyne/cm; (7)Density: 1.311 g/cm³; (8)Flash Point: 313.3 °C; (9)Enthalpy of Vaporization: 93.18 kJ/mol; (10)Boiling Point: 594.4 °C at 760 mmHg; (11)Vapour Pressure: 5.64E-15 mmHg at 25°C.

3. Structure Descriptors of Tolvaptan

You could convert the following datas into the molecular structure:
(1).Smiles:c1cc(c(cc1)C)C(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3c2ccc(c3)Cl)O)c(c1)C