2-N-ethylpyridine-2,4-diamine

• ChemBase ID: 70032
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1(cc(ccn1)N)NCC
• Canonical SMILES: CCNc1cc(N)ccn1
• InChI: InChI=1S/C7H11N3/c1-2-9-7-5-6(8)3-4-10-7/h3-5H,2H2,1H3,(H3,8,9,10)
• InChIKey: NNXBBUGFOJVAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-ethylpyridine-2,4-diamine; N2-ethylpyridine-2,4-diamine
• IUPAC Traditional name: 2-N-ethylpyridine-2,4-diamine; N2-ethylpyridine-2,4-diamine
• Synonyms: 4-Amino-2-ethylaminopyridine

Database IDs

• CAS Number: 891855-87-1
• MDL Number: MFCD13190683
• PubChem SID: 162035757
• PubChem CID: 56687190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1390971
• LogD (pH = 7.4): -1.0888363
• Log P: 0.35069105
• Molar Refractivity: 43.8574 cm^3
• Polarizability: 15.386068 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%