2-methoxypyridine-3,4-diamine

• ChemBase ID: 802908
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1c(c(c(cc1)N)N)OC
• Canonical SMILES: COc1nccc(c1N)N
• InChI: InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)
• InChIKey: YAIFNSSQKVRCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-3,4-diamine
• IUPAC Traditional name: 2-methoxypyridine-3,4-diamine
• Synonyms: 3,4-DIAMINO-2-METHOXYPYRIDINE

Database IDs

• CAS Number: 33631-04-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7463444
• LogD (pH = 7.4): -0.6599534
• Log P: -0.46549225
• Molar Refractivity: 40.0786 cm^3
• Polarizability: 14.245832 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%