1-(2-aminophenyl)pyrrolidin-3-ol

• ChemBase ID: 47587
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N1(c2c(N)cccc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccccc1N
• InChI: InChI=1S/C10H14N2O/c11-9-3-1-2-4-10(9)12-6-5-8(13)7-12/h1-4,8,13H,5-7,11H2
• InChIKey: JOMIFNBQNVZIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-aminophenyl)pyrrolidin-3-ol
• Synonyms: 1-(2-Aminophenyl)-3-pyrrolidinol

Database IDs

• CAS Number: 955398-56-8
• MDL Number: MFCD11848975
• PubChem SID: 162052350
• PubChem CID: 53407944

CALCULATED PROPERTIES

• Acid pKa: 14.832549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4931643
• LogD (pH = 7.4): 0.5102414
• Log P: 0.5104636
• Molar Refractivity: 54.0459 cm^3
• Polarizability: 19.863396 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