1-(5-aminopyridin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 48319
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N1(c2ncc(N)cc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccc(cn1)N
• InChI: InChI=1S/C9H13N3O/c10-7-1-2-9(11-5-7)12-4-3-8(13)6-12/h1-2,5,8,13H,3-4,6,10H2
• InChIKey: KTZANZYEZRAGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-aminopyridin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(5-aminopyridin-2-yl)pyrrolidin-3-ol
• Synonyms: 1-(5-Amino-2-pyridinyl)-3-pyrrolidinol

Database IDs

• CAS Number: 939376-58-6
• MDL Number: MFCD11849347
• PubChem SID: 162053082
• PubChem CID: 53408167

CALCULATED PROPERTIES

• Acid pKa: 14.829908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2484771
• LogD (pH = 7.4): -0.21790992
• Log P: -0.11275132
• Molar Refractivity: 52.2025 cm^3
• Polarizability: 18.97274 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false