1-(2-amino-4-bromophenyl)piperidin-4-ol

• ChemBase ID: 47909
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: N1(c2c(cc(cc2)Br)N)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1N)Br
• InChI: InChI=1S/C11H15BrN2O/c12-8-1-2-11(10(13)7-8)14-5-3-9(15)4-6-14/h1-2,7,9,15H,3-6,13H2
• InChIKey: YBESPVDOHKZMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-bromophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-4-bromophenyl)piperidin-4-ol
• Synonyms: 1-(2-Amino-4-bromophenyl)-4-piperidinol

Database IDs

• MDL Number: MFCD09933681
• PubChem SID: 162052672
• PubChem CID: 24695126

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.17786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3184439
• LogD (pH = 7.4): 1.3389087
• Log P: 1.3391759
• Molar Refractivity: 66.5341 cm^3
• Polarizability: 24.502949 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false