6-methoxypyridine-3,4-diamine

• ChemBase ID: 804946
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1cc(c(cc1OC)N)N
• Canonical SMILES: COc1ncc(c(c1)N)N
• InChI: InChI=1S/C6H9N3O/c1-10-6-2-4(7)5(8)3-9-6/h2-3H,8H2,1H3,(H2,7,9)
• InChIKey: JQDQHTDJIYOWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-3,4-diamine
• IUPAC Traditional name: 6-methoxypyridine-3,4-diamine
• Synonyms: 6-METHOXYPYRIDINE-3,4-DIAMINE

Database IDs

• CAS Number: 127356-26-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7517047
• LogD (pH = 7.4): -0.6651177
• Log P: -0.46549225
• Molar Refractivity: 40.0786 cm^3
• Polarizability: 14.24408 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%