-
Name
N-(1,3-Benzodioxol-5-ylmethyl)-4-benzofuro[3,2-d]pyrimidin-4-yl-1-piperazinecarbothioamide
- EINECS
- CAS No. 850879-09-3
- Density 1.443 g/cm3
- Solubility
- Melting Point
- Formula C23H21N5O3S
- Boiling Point 649.5 °C at 760 mmHg
- Molecular Weight 447.517
- Flash Point 346.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-piperazinecarbothioamide, N-(1,3-benzodioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)-;
- PSA 115.02000
- LogP 3.71560
MP470 Specification
The MP470 with the CAS number 850879-09-3 is also called 1-piperazinecarbothioamide, N-(1,3-benzodioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)-. Its molecular formula is C23H21N5O3S. The classification code is treatment of cancer.
The properties of the chemical are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 2.09; (6)ACD/BCF (pH 7.4): 51.45; (7)ACD/KOC (pH 5.5): 21.04; (8)ACD/KOC (pH 7.4): 518.98; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 99.19 Å2; (13)Index of Refraction: 1.738; (14)Molar Refractivity: 124.89 cm3; (15)Molar Volume: 310 cm3; (16)Polarizability: 49.51×10-24cm3; (17)Surface Tension: 77.4 dyne/cm; (18)Enthalpy of Vaporization: 95.74 kJ/mol; (19)Vapour Pressure: 9.43×10-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N4CCN(c2ncnc1c3ccccc3oc12)CC4)NCc5ccc6OCOc6c5
(2)InChI: InChI=1/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
(3)InChIKey: FOFDIMHVKGYHRU-UHFFFAOYAW
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