1-(pyridine-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 238739
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(C(=O)c2cnccc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C10H13N3O/c11-9-3-5-13(7-9)10(14)8-2-1-4-12-6-8/h1-2,4,6,9H,3,5,7,11H2
• InChIKey: KJVNTKMFHUJTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)pyrrolidin-3-amine
• Synonyms: 1-(pyridine-3-carbonyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD16667196
• PubChem SID: 164294649
• PubChem CID: 59657830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7751179
• LogD (pH = 7.4): -2.7397544
• Log P: -0.79521614
• Molar Refractivity: 53.2893 cm^3
• Polarizability: 20.429749 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.844

Product Information

• Purity: 95%