2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-chromen-4-one hydrochloride

• ChemBase ID: 312970
• Molecular Formular: C21H21Cl2NO5
• Molecular Mass: 438.30114
• Monoisotopic Mass: 437.07967814
• SMILES: c1cc(c(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@H]1[C@@H](N(CC1)C)CO)Cl.Cl
• Canonical SMILES: OC[C@@H]1N(C)CC[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O.Cl
• InChI: InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3;1H/t12-,14+;/m1./s1
• InChIKey: OOVTUOCTLAERQD-OJMBIDBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one hydrochloride
• Synonyms: P276-00

Database IDs

• CAS Number: 920113-03-7

CALCULATED PROPERTIES

• Acid pKa: 6.6019344
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.525014
• LogD (pH = 7.4): 2.3222733
• Log P: 2.4049826
• Molar Refractivity: 107.738 cm^3
• Polarizability: 40.778973 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: HCl