3-[({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propan-1-ol

• ChemBase ID: 62457
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCCCO)Cl
• Canonical SMILES: OCCCNCc1cc2cc3OCOc3cc2nc1Cl
• InChI: InChI=1S/C14H15ClN2O3/c15-14-10(7-16-2-1-3-18)4-9-5-12-13(20-8-19-12)6-11(9)17-14/h4-6,16,18H,1-3,7-8H2
• InChIKey: ZSIVACIDMXSINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propan-1-ol
• Synonyms: 3-[(6-Chloro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-amino]-propan-1-ol

Database IDs

• MDL Number: MFCD11052037
• PubChem SID: 162028196
• PubChem CID: 25916022

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2883304
• LogD (pH = 7.4): 0.3892534
• Log P: 1.5065624
• Molar Refractivity: 76.018 cm^3
• Polarizability: 30.843105 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false