[(1S,2R*)-2-phenylcyclopropyl]boronic acid

• ChemBase ID: 810316
• Molecular Formular: C9H11BO2
• Molecular Mass: 161.99344
• Monoisotopic Mass: 162.08520999
• SMILES: B(O)(O)[C@@H]1[C@H](C1)c1ccccc1
• Canonical SMILES: OB([C@H]1C[C@@H]1c1ccccc1)O
• InChI: InChI=1S/C9H11BO2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6H2/t8-,9+/m1/s1
• InChIKey: JUMGFYYVCWOJDO-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R*)-2-phenylcyclopropyl]boronic acid
• IUPAC Traditional name: (1S,2R*)-2-phenylcyclopropylboronic acid
• Synonyms: TRANS-2-PHENYLCYCLOPROPYLBORONIC ACID

Database IDs

• CAS Number: 204378-97-2

CALCULATED PROPERTIES

• Acid pKa: 8.80209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1163845
• LogD (pH = 7.4): 2.0998192
• Log P: 2.1166
• Molar Refractivity: 42.4557 cm^3
• Polarizability: 18.27087 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%