CAS No.524-17-4,DAURICINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	524-17-4
Name:	DAURICINE

Formula:	C₃₈H₄₄N₂O₆
Molecular Weight:	624.777
Synonyms:	Dauricine(6CI,7CI,8CI);Phenol,4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-2-[4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-,[R-(R,R)]-;NSC 36413;
Density:	1.185 g/cm³
Melting Point:	115oC
Boiling Point:	712.3 °C at 760 mmHg
Flash Point:	384.6 °C
Appearance:	White powder.
PSA:	72.86000
LogP:	6.63810

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Specification

The Dauricine is an organic compound with the formula C₃₈H₄₄N₂O₆. The IUPAC name of this chemical is 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol. With the CAS registry number 524-17-4, it is also named as Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,R*))-. The classification codes are Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-arrhythmia agents; Anti-inflammatory agents, non-steroidal; Antihypertensive agents; Antirheumatic Agents; Calcium channel blockers; Cardiovascular Agents; Drug / Therapeutic Agent; Hematologic Agents; Membrane Transport Modulators; Natural Product; Peripheral Nervous System Agents; Platelet aggregation inhibitors; Sensory System Agents. It is a calcium channel blocker.

The other characteristics of Dauricine can be summarized as: (1)ACD/LogP: 6.61; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 5.46; (5)ACD/BCF (pH 5.5): 6.63; (6)ACD/BCF (pH 7.4): 4423.81; (7)ACD/KOC (pH 5.5): 10.04; (8)ACD/KOC (pH 7.4): 6699.42; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 180.52 cm³; (14)Molar Volume: 526.8 cm³; (15)Polarizability: 71.56×10^-24 cm³; (16)Surface Tension: 46.8 dyne/cm; (17)Enthalpy of Vaporization: 107.86 kJ/mol; (18)Vapour Pressure: 5.76E-21 mmHg at 25°C; (19)Rotatable Bond Count: 10; (20)Tautomer Count: 3; (21)Exact Mass: 624.319937; (22)MonoIsotopic Mass: 624.319937; (23)Topological Polar Surface Area: 72.9; (24)Heavy Atom Count: 46; (25)Complexity: 933.

People can use the following data to convert to the molecule structure.
1. SMILES:O(c1cc2c(cc1OC)[C@H](N(C)CC2)Cc6ccc(Oc3c(O)ccc(c3)C[C@@H]5c4c(cc(OC)c(OC)c4)CCN5C)cc6)C
2. InChI:InChI=1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
3. InChIKey:AQASRZOCERRGBL-ROJLCIKYBP

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	185mg/kg (185mg/kg)		Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 7, Pg. 419, 1986.
mouse	LD50	oral	1180mg/kg (1180mg/kg)		Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 23, Pg. 182, 1988.