[3-(morpholin-4-ylmethyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 55556
• Molecular Formular: C11H17BClNO3
• Molecular Mass: 257.52158
• Monoisotopic Mass: 257.09900149
• SMILES: B(c1cc(CN2CCOCC2)ccc1)(O)O.Cl
• Canonical SMILES: OB(c1cccc(c1)CN1CCOCC1)O.Cl
• InChI: InChI=1S/C11H16BNO3.ClH/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8,14-15H,4-7,9H2;1H
• InChIKey: BQBAFGZIEFNJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-ylmethyl)phenyl]boronic acid hydrochloride; {3-[(morpholin-4-yl)methyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)phenylboronic acid hydrochloride
• Synonyms: [3-(Morpholin-4-ylmethyl)phenyl]boronic acid hydrochloride; 3-(morpholinomethyl)phenylboronic acid hydrochloride

Database IDs

• CAS Number: NONE; 397843-58-2
• MDL Number: MFCD10698498
• PubChem SID: 162060319
• PubChem CID: 56773620

CALCULATED PROPERTIES

• Acid pKa: 8.732917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37113124
• LogD (pH = 7.4): 1.1352592
• Log P: 1.1841
• Molar Refractivity: 58.2207 cm^3
• Polarizability: 24.225515 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%