4-(oxiran-2-ylmethoxy)-9H-carbazole

• ChemBase ID: 44441
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: [nH]1c2c(c3c1cccc3)c(OCC1OC1)ccc2
• Canonical SMILES: c1cc(OCC2CO2)c2c(c1)[nH]c1c2cccc1
• InChI: InChI=1S/C15H13NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h1-7,10,16H,8-9H2
• InChIKey: SVWKIGRDISDRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethoxy)-9H-carbazole
• IUPAC Traditional name: 4-(oxiran-2-ylmethoxy)-9H-carbazole
• Synonyms: 4-Oxiranylmethoxy-9H-carbazole; 4-(Oxiranylmethoxy)-9H-carbazole; 4-(2,3-Epoxypropoxy)carbazole; 4-(2-Oxiranylmethoxy)-9H-carbazole; 4-(2,3-Epoxypropoxy)-9H-carbazole

Database IDs

• CAS Number: 51997-51-4
• MDL Number: MFCD03411884
• PubChem SID: 162049204
• PubChem CID: 5020710

CALCULATED PROPERTIES

• Acid pKa: 14.937204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.774481
• LogD (pH = 7.4): 2.774481
• Log P: 2.774481
• Molar Refractivity: 68.6801 cm^3
• Polarizability: 29.284798 Å^3
• Polar Surface Area: 37.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO
• Apperance: Off-White to Light Tan Solid
• Melting Point: 127-135°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >96%