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

• ChemBase ID: 11058
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n1(c2c(c3c1cccc3)cccc2)CC(O)CNCCCO
• Canonical SMILES: OCCCNCC(Cn1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C18H22N2O2/c21-11-5-10-19-12-14(22)13-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-4,6-9,14,19,21-22H,5,10-13H2
• InChIKey: XJSHYABCAWRNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 324773-66-2
• MDL Number: MFCD01541489
• PubChem SID: 160974365
• PubChem CID: 2866605

CALCULATED PROPERTIES

• Acid pKa: 14.419711
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4855688
• LogD (pH = 7.4): -0.40301335
• Log P: 1.6896812
• Molar Refractivity: 88.2135 cm^3
• Polarizability: 36.859554 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false