[(1S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]boronic acid

• ChemBase ID: 92647
• Molecular Formular: C10H17BO2
• Molecular Mass: 180.05178
• Monoisotopic Mass: 180.13216018
• SMILES: B(C1=CC2C([C@@]1(C)CC2)(C)C)(O)O
• Canonical SMILES: OB(C1=CC2C([C@@]1(C)CC2)(C)C)O
• InChI: InChI=1S/C10H17BO2/c1-9(2)7-4-5-10(9,3)8(6-7)11(12)13/h6-7,12-13H,4-5H2,1-3H3/t7?,10-/m0/s1
• InChIKey: ZGDNWNBGFZOLLT-MHPPCMCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]boronic acid
• IUPAC Traditional name: (1S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-ylboronic acid
• Synonyms: (1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-en-2-ylboronic acid 95%

Database IDs

• CAS Number: 871333-99-2
• MDL Number: MFCD08705231
• PubChem SID: 162079345
• PubChem CID: 44119811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9178
• LogD (pH = 7.4): 1.9178
• Log P: 1.9178
• Molar Refractivity: 49.3723 cm^3
• Polarizability: 20.673368 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon