1-(4-aminophenyl)pyrrolidin-3-ol

• ChemBase ID: 47764
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N1(c2ccc(N)cc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccc(cc1)N
• InChI: InChI=1S/C10H14N2O/c11-8-1-3-9(4-2-8)12-6-5-10(13)7-12/h1-4,10,13H,5-7,11H2
• InChIKey: QSXNLJITQBHSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(4-aminophenyl)pyrrolidin-3-ol
• Synonyms: 1-(4-Aminophenyl)-3-pyrrolidinol

Database IDs

• CAS Number: 503457-32-7
• MDL Number: MFCD11848941
• PubChem SID: 162052527
• PubChem CID: 21087627

CALCULATED PROPERTIES

• Acid pKa: 14.832625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.020237796
• LogD (pH = 7.4): 0.49740544
• Log P: 0.5104636
• Molar Refractivity: 54.0459 cm^3
• Polarizability: 19.861769 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false