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CAS No.: | 436-05-5 |
---|---|
Name: | CURINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C36H38N2O6 |
Molecular Weight: | 594.708 |
Synonyms: | Curine(6CI,7CI,8CI);Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1b)-;(-)-Bebeerine;(-)-Curine;Aristolochine (C36 alkaloid);MCMC 10271;NSC 77034;l-Bebeerine;l-Curine; |
EINECS: | 207-109-4 |
Density: | 1.239 g/cm3 |
Melting Point: | 213°; mp 221° in vacuo; mp 161° |
Boiling Point: | 706.5 °C at 760 mmHg |
Flash Point: | 381.1 °C |
Hazard Symbols: | T+ |
Risk Codes: | 26/27/28 |
Safety: | 22-36/37/39-45 |
Transport Information: | UN 1544 |
PSA: | 83.86000 |
LogP: | 6.43220 |
This chemical is called (-)-Bebeerine, and its systematic name is 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (13aR,25aR)-. With the molecular formula of C36H38N2O6, its molecular weight is 594.70. The CAS registry number of this chemical is 436-05-5. In addition, this chemical should be stored at the temperature of 2-8 °C.
Other characteristics of the (-)-Bebeerine can be summarised as followings: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 61.86 Å2; (7)Index of Refraction: 1.619; (8)Molar Refractivity: 168.53 cm3; (9)Molar Volume: 479.9 cm3; (10)Polarizability: 66.81×10-24cm3; (11)Surface Tension: 48 dyne/cm; (12)Density: 1.239 g/cm3; (13)Flash Point: 381.1 °C; (14)Enthalpy of Vaporization: 107.04 kJ/mol; (15)Boiling Point: 706.5 °C at 760 mmHg; (16)Vapour Pressure: 1.27E-20 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is very toxic by inhalation, in contacting with skin and if swallowed. Do not breathe dust. Wear suitable protective clothing, gloves and eye/face protection when you used it. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
1.SMILES: Oc7ccc5cc7Oc1cc2c(cc1OC)CCN([C@@H]2Cc6ccc(Oc3c4c(cc(OC)c3O)CCN(C)[C@@H]4C5)cc6)C
2.InChI: InChI=1/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
3.InChIKey: NGZXDRGWBULKFA-VSGBNLITBJ