1-[5-(aminomethyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 48563
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: N1(c2ncc(cc2)CN)CC(CC1)O
• Canonical SMILES: NCc1ccc(nc1)N1CCC(C1)O
• InChI: InChI=1S/C10H15N3O/c11-5-8-1-2-10(12-6-8)13-4-3-9(14)7-13/h1-2,6,9,14H,3-5,7,11H2
• InChIKey: YNKBNICRXSBDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(aminomethyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[5-(aminomethyl)pyridin-2-yl]pyrrolidin-3-ol
• Synonyms: 1-[5-(Aminomethyl)-2-pyridinyl]-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13561882
• PubChem SID: 162053326
• PubChem CID: 53408260

CALCULATED PROPERTIES

• Acid pKa: 14.829909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1553307
• LogD (pH = 7.4): -2.0213819
• Log P: -0.15805693
• Molar Refractivity: 55.9755 cm^3
• Polarizability: 21.188599 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false