9-[2-(1,3,6,2-dioxazaborocan-2-yl)ethyl]-9H-carbazole

• ChemBase ID: 294998
• Molecular Formular: C18H21BN2O2
• Molecular Mass: 308.18254
• Monoisotopic Mass: 308.16960832
• SMILES: B1(OCCNCCO1)CCn1c2ccccc2c2c1cccc2
• Canonical SMILES: N1CCOB(OCC1)CCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H21BN2O2/c1-3-7-17-15(5-1)16-6-2-4-8-18(16)21(17)12-9-19-22-13-10-20-11-14-23-19/h1-8,20H,9-14H2
• InChIKey: CNGIVLLERALTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(1,3,6,2-dioxazaborocan-2-yl)ethyl]-9H-carbazole
• IUPAC Traditional name: 9-[2-(1,3,6,2-dioxazaborocan-2-yl)ethyl]carbazole
• Synonyms: 2-(9-Carbazolyl)ethylboronic acid diethanolamine ester; 2-(9H-咔唑基)乙基硼酸二乙醇胺酯

Database IDs

• CAS Number: 501014-45-5
• MDL Number: MFCD03788733
• PubChem SID: 180680529
• PubChem CID: 22572030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9587489
• LogD (pH = 7.4): 2.5958545
• Log P: 4.2159
• Molar Refractivity: 86.6982 cm^3
• Polarizability: 38.292652 Å^3
• Polar Surface Area: 35.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-248°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%