4-(2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol

• ChemBase ID: 129149
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: O1c2ccc(cc2OC1)CC(NCC(O)c1ccc(O)c(O)c1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)NCC(c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3
• InChIKey: LUMAEVHDZXIGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol
• IUPAC Traditional name: protokylol
• Synonyms: Protokylol

Database IDs

• CAS Number: 136-70-9
• PubChem SID: 162223446
• PubChem CID: 4969
• CHEMBL: 1201273
• Chemspider ID: 4798
• Unique Ingredient Identifier: 8Y5Y4EEO2V
• Wikipedia Title: Protokylol

CALCULATED PROPERTIES

• Acid pKa: 9.856514
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.82923084
• LogD (pH = 7.4): 0.24018542
• Log P: 1.4816014
• Molar Refractivity: 88.7836 cm^3
• Polarizability: 34.879246 Å^3
• Polar Surface Area: 91.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only