1-(9H-carbazol-9-yl)-3-[(2-methoxyethyl)amino]propan-2-ol

• ChemBase ID: 13105
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c12c3c(n(c1cccc2)CC(O)CNCCOC)cccc3
• Canonical SMILES: COCCNCC(Cn1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C18H22N2O2/c1-22-11-10-19-12-14(21)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-13H2,1H3
• InChIKey: DQCZRHTWUGFQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-carbazol-9-yl)-3-[(2-methoxyethyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(carbazol-9-yl)-3-[(2-methoxyethyl)amino]propan-2-ol
• Synonyms: 1-Carbazol-9-yl-3-(2-methoxy-ethylamino)-propan-2-ol

Database IDs

• CAS Number: 436088-68-5
• MDL Number: MFCD03042386
• PubChem SID: 160976412
• PubChem CID: 3147875

CALCULATED PROPERTIES

• Acid pKa: 14.433013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83868235
• LogD (pH = 7.4): 0.48427492
• Log P: 2.272848
• Molar Refractivity: 88.0993 cm^3
• Polarizability: 36.93639 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false