2-N-(2-methoxyethyl)pyridine-2,3-diamine

• ChemBase ID: 49509
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1(ncccc1N)NCCOC
• Canonical SMILES: COCCNc1ncccc1N
• InChI: InChI=1S/C8H13N3O/c1-12-6-5-11-8-7(9)3-2-4-10-8/h2-4H,5-6,9H2,1H3,(H,10,11)
• InChIKey: RZCMHQAESXUOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2-methoxyethyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(2-methoxyethyl)pyridine-2,3-diamine
• Synonyms: N2-(2-Methoxyethyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD10693580
• PubChem SID: 162054272
• PubChem CID: 11593498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3366439
• LogD (pH = 7.4): -0.25012863
• Log P: -0.053092416
• Molar Refractivity: 50.1523 cm^3
• Polarizability: 17.930893 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false