(5-cyano-1H-indol-2-yl)boronic acid

• ChemBase ID: 298377
• Molecular Formular: C9H7BN2O2
• Molecular Mass: 185.97508
• Monoisotopic Mass: 186.06005787
• SMILES: B(c1cc2cc(ccc2[nH]1)C#N)(O)O
• Canonical SMILES: N#Cc1ccc2c(c1)cc([nH]2)B(O)O
• InChI: InChI=1S/C9H7BN2O2/c11-5-6-1-2-8-7(3-6)4-9(12-8)10(13)14/h1-4,12-14H
• InChIKey: UALSJXICMYXRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyano-1H-indol-2-yl)boronic acid
• IUPAC Traditional name: 5-cyano-1H-indol-2-ylboronic acid
• Synonyms: 5-Cyanoindole-2-boronic acid; 5-CYANO-1H-INDOLE-2-BORONIC ACID; 5-氰基吲哚-2-硼酸

Database IDs

• CAS Number: 871329-64-5
• MDL Number: MFCD06798223
• PubChem SID: 180683908
• PubChem CID: 25067270

CALCULATED PROPERTIES

• Acid pKa: 9.094963
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4987903
• LogD (pH = 7.4): 1.4902683
• Log P: 1.4989
• Molar Refractivity: 46.6649 cm^3
• Polarizability: 20.579628 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-226°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%