4-N-[1-(oxolan-2-yl)ethyl]pyridine-3,4-diamine

• ChemBase ID: 273800
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: N(c1c(N)cncc1)C(C1OCCC1)C
• Canonical SMILES: CC(C1CCCO1)Nc1ccncc1N
• InChI: InChI=1S/C11H17N3O/c1-8(11-3-2-6-15-11)14-10-4-5-13-7-9(10)12/h4-5,7-8,11H,2-3,6,12H2,1H3,(H,13,14)
• InChIKey: HEVLKRGBQKVEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[1-(oxolan-2-yl)ethyl]pyridine-3,4-diamine
• IUPAC Traditional name: 4-N-[1-(oxolan-2-yl)ethyl]pyridine-3,4-diamine
• Synonyms: 4-N-[1-(oxolan-2-yl)ethyl]pyridine-3,4-diamine

Database IDs

• MDL Number: MFCD12195332
• PubChem SID: 164329710
• PubChem CID: 43533836

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74988395
• LogD (pH = 7.4): -0.6902027
• Log P: 0.23458962
• Molar Refractivity: 61.4688 cm^3
• Polarizability: 22.718931 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%