2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate

• ChemBase ID: 6077
• Molecular Formular: C18H20ClNO7
• Molecular Mass: 397.8069
• Monoisotopic Mass: 397.09282967
• SMILES: COc1c(OC)cc(N)c(OC)c1CCOC(=O)c1cc(Cl)c(O)cc1O
• Canonical SMILES: COc1cc(N)c(c(c1OC)CCOC(=O)c1cc(Cl)c(cc1O)O)OC
• InChI: InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
• InChIKey: DFYGLJKFZQGYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate
• IUPAC Traditional name: 2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate
• Synonyms: 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE

Database IDs

• PubChem SID: 99444936; 160969502
• PubChem CID: 11840979

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0803437
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.2949893
• LogD (pH = 7.4): 2.8516338
• Log P: 3.3348315
• Molar Refractivity: 100.3075 cm^3
• Polarizability: 38.112064 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.39
• LOG S: -3.99
• Solubility (Water): 4.12e-02 g/l

DETAILS

DrugBank - DB08465

Drug information: experimental