[2-(piperidin-1-ylmethyl)phenyl]boronic acid

• ChemBase ID: 59472
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: c1(c(B(O)O)cccc1)CN1CCCCC1
• Canonical SMILES: OB(c1ccccc1CN1CCCCC1)O
• InChI: InChI=1S/C12H18BNO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7,15-16H,1,4-5,8-10H2
• InChIKey: XLKFVMDAESHIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidin-1-ylmethyl)phenyl]boronic acid; {2-[(piperidin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)phenylboronic acid
• Synonyms: [2-(Piperidin-1-ylmethyl)phenyl]boronic acid; 2-(PIPERIDIN-1-YLMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 878289-33-9
• MDL Number: MFCD06801661
• PubChem SID: 162064235
• PubChem CID: 4198001

CALCULATED PROPERTIES

• Acid pKa: 8.790156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30324173
• LogD (pH = 7.4): 1.4623891
• Log P: 1.8105853
• Molar Refractivity: 61.2882 cm^3
• Polarizability: 25.384825 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%