4-N,4-N-dimethylpyridine-3,4-diamine dihydrochloride

• ChemBase ID: 55045
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: c1(c(N)cncc1)N(C)C.Cl.Cl
• Canonical SMILES: CN(c1ccncc1N)C.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-10(2)7-3-4-9-5-6(7)8;;/h3-5H,8H2,1-2H3;2*1H
• InChIKey: VCZNNECIZMUVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,4-N-dimethylpyridine-3,4-diamine dihydrochloride
• IUPAC Traditional name: 4-N,4-N-dimethylpyridine-3,4-diamine dihydrochloride
• Synonyms: N4,N4-Dimethylpyridine-3,4-diamine dihydrochloride

Database IDs

• MDL Number: MFCD18205948
• PubChem SID: 162059808
• PubChem CID: 46786241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94975996
• LogD (pH = 7.4): -0.88861024
• Log P: 0.034691293
• Molar Refractivity: 43.0301 cm^3
• Polarizability: 15.386276 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false