(R)-[(1S,2S)-1-bromo-2-butylcyclopropyl](phenyl)methanol

• ChemBase ID: 85001
• Molecular Formular: C14H19BrO
• Molecular Mass: 283.20406
• Monoisotopic Mass: 282.06192723
• SMILES: Br[C@]1(C[C@@H]1CCCC)[C@@H](c1ccccc1)O
• Canonical SMILES: CCCC[C@H]1C[C@@]1(Br)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C14H19BrO/c1-2-3-9-12-10-14(12,15)13(16)11-7-5-4-6-8-11/h4-8,12-13,16H,2-3,9-10H2,1H3/t12-,13+,14-/m0/s1
• InChIKey: HHUABOVBWUINQY-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[(1S,2S)-1-bromo-2-butylcyclopropyl](phenyl)methanol
• IUPAC Traditional name: (R)-[(1S,2S)-1-bromo-2-butylcyclopropyl](phenyl)methanol
• Synonyms: (S)(1-bromo-2-butylcyclopropyl)(phenyl)methanol

Database IDs

• MDL Number: MFCD09260472
• PubChem SID: 162072117
• PubChem CID: 51777036

CALCULATED PROPERTIES

• Acid pKa: 13.297795
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2036605
• LogD (pH = 7.4): 4.2036595
• Log P: 4.2036605
• Molar Refractivity: 70.2463 cm^3
• Polarizability: 27.553923 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true