Name: Ispinesib
SKU: 336113-53-2

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Basic Information

Molecular Structure:
CAS No.:	336113-53-2
Name:	Ispinesib
Article Data:	2

Formula:	C₃₀H₃₃ClN₄O₂
Molecular Weight:	517.071
Synonyms:	Ispinesib;SB 715992;(R)-N-(3-Aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;
Density:	1.216 g/cm³
Boiling Point:	707.986 °C at 760 mmHg
Flash Point:	381.976 °C
PSA:	81.22000
LogP:	6.29520

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Specification

The CAS register number of Benzamide,N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methyl- is 336113-53-2. It also can be called as Ispinesib and the systematic name about this chemical is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-quinazolin-2-yl)-2-methyl-propyl]-4-methyl-benzamide. The molecular formula about this chemical is C₃₀H₃₃ClN₄O₂ and the molecular weight is 517.0616. It belongs to the following product categories which include Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals and so on. This chemical is the first potent, highly specific small-molecule inhibitor of KSP tested for the treatment of human disease. It is also anticancer agent.

Physical properties about Benzamide,N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methyl- are: (1)ACD/LogP: 4.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.593; (4)ACD/LogD (pH 7.4): 2.636; (5)ACD/BCF (pH 5.5): 1.784; (6)ACD/BCF (pH 7.4): 19.666; (7)ACD/KOC (pH 5.5): 7.203; (8)ACD/KOC (pH 7.4): 79.416; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 79 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 149.244 cm³; (15)Molar Volume: 425.174 cm³; (16)Polarizability: 59.165x10^-24cm³; (17)Surface Tension: 45.835 dyne/cm; (18)Density: 1.216 g/cm³; (19)Flash Point: 381.976 °C; (20)Enthalpy of Vaporization: 103.555 kJ/mol; (21)Boiling Point: 707.986 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](c2nc3cc(ccc3c(=O)n2Cc4ccccc4)Cl)C(C)C
(2)InChI: InChI=1/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
(3)InChIKey: QJZRFPJCWMNVAV-HHHXNRCGBF
(4)Std. InChI: InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
(5)Std. InChIKey: QJZRFPJCWMNVAV-HHHXNRCGSA-N