4H-1-Benzopyran-4-one,2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-,hydrochloride (1:1) (131740-09-5)

The Flavopiridol hydrochloride, with CAS registry number 131740-09-5, belongs to the following product categories: (1)Aromatics; (2)Chiral Reagents; (3)Heterocycles; (4)Intermediates & Fine Chemicals; (5)Pharmaceuticals. It has the systematic name of (3R,4S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3-hydroxy-1-methylpiperidinium chloride. When use it, please be cautious about its risk information: it is harmful if swallowed.

Physical properties about this chemical are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.57; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.99 Å²; (13)Enthalpy of Vaporization: 94.4 kJ/mol; (14)Vapour Pressure: 2.03E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)[C@@H]3CC[NH+](C)C[C@@H]3O
(2)InChI: InChI=1/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m1./s1
(3)InChIKey: LGMSNQNWOCSPIK-KELGLJHEBK
(4)Std. InChI: InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m1./s1
(5)Std. InChIKey: LGMSNQNWOCSPIK-KELGLJHESA-N