CAS No.137975-06-5,Mozavaptan Suppliers

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Basic Information

Molecular Structure:
CAS No.:	137975-06-5
Name:	Mozavaptan
Article Data:	2

Formula:	C₂₇H₂₉N₃O₂
Molecular Weight:	427.546
Synonyms:	5-(Dimethylamino)-1-[4-(2-methylbenzamido)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine;OPC 31260;
EINECS:	1312995-182-4
Density:	1.21 g/cm³
Boiling Point:	543 °C at 760 mmHg
Flash Point:	282.2 °C
PSA:	52.65000
LogP:	5.42860

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Specification

The IUPAC name of Mozavaptan is N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide. With the CAS registry number 137975-06-5, it is also named as N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide. It is a vasopressin receptor antagonist marketed by Otsuka. In Japan, this chemical was approved for hyponatremia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH) due to ADH producing tumors.

The other characteristics of Mozavaptan can be summarized as: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 43.89; (7)ACD/KOC (pH 5.5): 5.92; (8)ACD/KOC (pH 7.4): 263.9; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 127.41 cm³; (14)Molar Volume: 350.6 cm³; (15)Polarizability: 50.5×10^-24 cm³; (16)Surface Tension: 57.6 dyne/cm; (17)Enthalpy of Vaporization: 82.12 kJ/mol; (18)Vapour Pressure: 7.49E-12 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 4; (21)Exact Mass: 427.225977; (22)MonoIsotopic Mass: 427.225977; (23)Topological Polar Surface Area: 52.6; (24)Heavy Atom Count: 32; (25)Complexity: 643.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccccc1C)Nc2ccc(cc2)C(=O)N4c3ccccc3C(N(C)C)CCC4
2. InChI:InChI=1/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
3. InChIKey:WRNXUQJJCIZICJ-UHFFFAOYAS

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	1500mg/kg (1500mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Biological and Pharmaceutical Bulletin. Vol. 23, Pg. 182, 2000.