1-(4-amino-2-fluorophenyl)pyrrolidin-3-ol

• ChemBase ID: 47841
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: N1(c2c(cc(cc2)N)F)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccc(cc1F)N
• InChI: InChI=1S/C10H13FN2O/c11-9-5-7(12)1-2-10(9)13-4-3-8(14)6-13/h1-2,5,8,14H,3-4,6,12H2
• InChIKey: JKEKFPNIJKEMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-fluorophenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(4-amino-2-fluorophenyl)pyrrolidin-3-ol
• Synonyms: 1-(4-Amino-2-fluorophenyl)-3-pyrrolidinol

Database IDs

• CAS Number: 593249-20-8
• MDL Number: MFCD11849603
• PubChem SID: 162052604
• PubChem CID: 53407987

CALCULATED PROPERTIES

• Acid pKa: 14.832489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5716461
• LogD (pH = 7.4): 0.6520367
• Log P: 0.6531655
• Molar Refractivity: 54.2623 cm^3
• Polarizability: 19.558084 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