1-(3-aminophenyl)pyrrolidin-3-ol

• ChemBase ID: 240263
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N1(c2cc(N)ccc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1cccc(c1)N
• InChI: InChI=1S/C10H14N2O/c11-8-2-1-3-9(6-8)12-5-4-10(13)7-12/h1-3,6,10,13H,4-5,7,11H2
• InChIKey: PLMUGPQUDAZDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(3-aminophenyl)pyrrolidin-3-ol
• Synonyms: 1-(3-aminophenyl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD17249134
• PubChem SID: 164296173
• PubChem CID: 62918380

CALCULATED PROPERTIES

• Acid pKa: 14.8326235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40359798
• LogD (pH = 7.4): 0.5089386
• Log P: 0.5104636
• Molar Refractivity: 54.0459 cm^3
• Polarizability: 19.863237 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%