Basic information
- Name:
9H-Purin-2-amine,6-[(4-bromo-2-thienyl)methoxy]-
- Superlist Name:
- Lomeguatrib
- CAS No.:
192441-08-0
- Molecular Structure:
![Molecular Structure of 192441-08-0 (9H-Purin-2-amine,6-[(4-bromo-2-thienyl)methoxy]-)](http://www.lookchem.com/300w/2010/0619/192441-08-0.jpg)
- Formula:
- C10H8BrN5OS
- Molecular Weight:
- 326.17
- Synonyms:
- 1H-Purin-2-amine,6-[(4-bromo-2-thienyl)methoxy]- (9CI);2-Amino-6-(4-bromothiophen-2-ylmethoxy)-9H-purine;Lomeguatrib;PaTrin 2;
- Density:
- 2.07 g/cm3
- Boiling Point:
- 683.8 °C at 760 mmHg
- Flash Point:
- 367.3 °C
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Specification
This chemical is called Lomeguatrib, and its systematic name is 6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine. With the molecular formula of C10H8BrN5OS, its molecular weight is 326.17. The CAS registry number of this chemical is 192441-08-0, and its classification code is Alkylguanine Alkyltransferase Inhibitor.
Other characteristics of the Lomeguatrib can be summarised as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 6.68; (6)ACD/BCF (pH 7.4): 7.4; (7)ACD/KOC (pH 5.5): 131.52; (8)ACD/KOC (pH 7.4): 145.65; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 84.31 Å2; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 74.27 cm3; (15)Molar Volume: 174.1 cm3; (16)Polarizability: 29.44×10-24cm3; (17)Surface Tension: 93.3 dyne/cm; (18)Density: 1.872 g/cm3; (19)Flash Point: 367.3 °C; (20)Enthalpy of Vaporization: 100.29 kJ/mol; (21)Boiling Point: 683.8 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-18 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1cc(sc1)COc2nc(nc3ncnc23)N
2.InChI: InChI=1/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
3.InChIKey: JUJPKFNFCWJBCX-UHFFFAOYAG

