[1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine

• ChemBase ID: 271321
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: N1(c2nnccc2)C(CN)CCC1
• Canonical SMILES: NCC1CCCN1c1cccnn1
• InChI: InChI=1S/C9H14N4/c10-7-8-3-2-6-13(8)9-4-1-5-11-12-9/h1,4-5,8H,2-3,6-7,10H2
• InChIKey: QBYSLLHNRZLIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine
• IUPAC Traditional name: [1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine
• Synonyms: [1-(pyridazin-3-yl)pyrrolidin-2-yl]methanamine

Database IDs

• MDL Number: MFCD16806266
• PubChem SID: 164327231
• PubChem CID: 54592585

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.855366
• LogD (pH = 7.4): -2.0204728
• Log P: 0.14688556
• Molar Refractivity: 53.6675 cm^3
• Polarizability: 19.6861 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%