methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]propanoate hydrochloride

• ChemBase ID: 182141
• Molecular Formular: C19H23ClN2O4
• Molecular Mass: 378.84992
• Monoisotopic Mass: 378.13463491
• SMILES: N(=C\c1ccc(N(C)C)cc1)/[C@@H](C(=O)OC)Cc1cc(c(cc1)O)O.Cl
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(c(c1)O)O)/N=C/c1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C19H22N2O4.ClH/c1-21(2)15-7-4-13(5-8-15)12-20-16(19(24)25-3)10-14-6-9-17(22)18(23)11-14;/h4-9,11-12,16,22-23H,10H2,1-3H3;1H/b20-12+;/t16-;/m1./s1
• InChIKey: SDWHIJPTHREJCE-OXNFKNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]propanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]propanoate hydrochloride

Database IDs

• PubChem SID: 164238051
• PubChem CID: 52993230

CALCULATED PROPERTIES

• Acid pKa: 9.292093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2361028
• LogD (pH = 7.4): 2.8840575
• Log P: 3.271967
• Molar Refractivity: 97.9528 cm^3
• Polarizability: 36.646744 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds