5-methoxypyridine-2,3-diamine

• ChemBase ID: 172753
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1c(cc(c(n1)N)N)OC
• Canonical SMILES: COc1cnc(c(c1)N)N
• InChI: InChI=1S/C6H9N3O/c1-10-4-2-5(7)6(8)9-3-4/h2-3H,7H2,1H3,(H2,8,9)
• InChIKey: QQEYMWZZKHKJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-2,3-diamine
• IUPAC Traditional name: 5-methoxypyridine-2,3-diamine
• Synonyms: 5-Methoxy-2,3-pyridinediamine Hydrochloride; 5-Methoxy-2,3-pyridinediamine Dihydrochloride

Database IDs

• CAS Number: 127356-15-4
• PubChem SID: 164228663
• PubChem CID: 14762701

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.451786
• LogD (pH = 7.4): -0.5274497
• Log P: -0.46549225
• Molar Refractivity: 40.0786 cm^3
• Polarizability: 14.24551 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M226700

An intermediate of Sulmazole and Isomazole analogs.

REFERENCES

• Barraclough, P., et al.: J. Med. Chem., 33, 2231 (1990)