2-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine

• ChemBase ID: 49717
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: c1(NCC2OCCC2)ncccc1N
• Canonical SMILES: Nc1cccnc1NCC1CCCO1
• InChI: InChI=1S/C10H15N3O/c11-9-4-1-5-12-10(9)13-7-8-3-2-6-14-8/h1,4-5,8H,2-3,6-7,11H2,(H,12,13)
• InChIKey: QVBZCCXYDBDVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine
• Synonyms: N2-(Tetrahydro-2-furanylmethyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11101071
• PubChem SID: 162054480
• PubChem CID: 43115521

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8699631
• LogD (pH = 7.4): 0.21650694
• Log P: 0.41247213
• Molar Refractivity: 57.3635 cm^3
• Polarizability: 20.883858 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false