[2-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 152590
• Molecular Formular: C9H13BN2O2
• Molecular Mass: 192.02272
• Monoisotopic Mass: 192.10700807
• SMILES: B(c1cccnc1N1CCCC1)(O)O
• Canonical SMILES: OB(c1cccnc1N1CCCC1)O
• InChI: InChI=1S/C9H13BN2O2/c13-10(14)8-4-3-5-11-9(8)12-6-1-2-7-12/h3-5,13-14H,1-2,6-7H2
• InChIKey: ROELQLBROWVGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridin-3-ylboronic acid
• Synonyms: 2-(Pyrrolidin-1-yl)pyridine-3-boronic acid; 2-(吡咯烷-1-基)吡啶-3-硼酸

Database IDs

• CAS Number: 1257648-75-1
• MDL Number: MFCD11867875
• PubChem SID: 162246735
• PubChem CID: 46738016

CALCULATED PROPERTIES

• Acid pKa: 8.459759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3643714
• LogD (pH = 7.4): 1.575098
• Log P: 1.6165
• Molar Refractivity: 50.7297 cm^3
• Polarizability: 20.417307 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-112 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C9H13BN2O2

DETAILS

Sigma Aldrich - 704768

General description
May contain varying amounts of anhydride.
Packaging
250 mg in glass bottle