[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]boronic acid

• ChemBase ID: 10573
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: c1(cccc(c1)B(O)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)B(O)O
• InChI: InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
• InChIKey: YHAQUGOSDQZIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]boronic acid
• IUPAC Traditional name: 3-{[(tert-butoxycarbonyl)amino]methyl}phenylboronic acid
• Synonyms: 3-(tert-Butoxycarbonyl)aminomethyl-phenylboronic acid; 3-(Aminomethyl)benzeneboronic acid, N-BOC protected 97%; 3-(N-BOC-AMINOMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 199609-62-6
• MDL Number: MFCD06246052
• PubChem SID: 160973880
• PubChem CID: 3684686

CALCULATED PROPERTIES

• Acid pKa: 8.731238
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0424464
• LogD (pH = 7.4): 2.023008
• Log P: 2.0427
• Molar Refractivity: 63.9499 cm^3
• Polarizability: 26.490808 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%