1-(pyridine-4-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 238932
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(C(=O)c2ccncc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C10H13N3O/c11-9-3-6-13(7-9)10(14)8-1-4-12-5-2-8/h1-2,4-5,9H,3,6-7,11H2
• InChIKey: WXJSBXUTAKFEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)pyrrolidin-3-amine
• Synonyms: 1-(pyridine-4-carbonyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD16667192
• PubChem SID: 164294842
• PubChem CID: 59657888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7730315
• LogD (pH = 7.4): -2.739728
• Log P: -0.79521614
• Molar Refractivity: 53.2893 cm^3
• Polarizability: 20.429123 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%