3-N-(2H3)methyl-5-phenylpyridine-2,3-diamine

• ChemBase ID: 160520
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1ccc(cc1)c1cnc(c(c1)NC)N
• Canonical SMILES: CNc1cc(cnc1N)c1ccccc1
• InChI: InChI=1S/C12H13N3/c1-14-11-7-10(8-15-12(11)13)9-5-3-2-4-6-9/h2-8,14H,1H3,(H2,13,15)
• InChIKey: ZZARKLLLBRWNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-(^2H₃)methyl-5-phenylpyridine-2,3-diamine
• IUPAC Traditional name: 3-N-(^2H₃)methyl-5-phenylpyridine-2,3-diamine
• Synonyms: N3-(Methyl-d3)-5-phenyl-2,3-pyridinediamine; 2-Amino-3-[(methyl-d3)amino]-5-phenylpyridine

Database IDs

• CAS Number: 1020719-03-2
• PubChem SID: 162254655
• PubChem CID: 46780363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51722705
• LogD (pH = 7.4): 1.5405358
• Log P: 1.6411085
• Molar Refractivity: 64.245 cm^3
• Polarizability: 24.566076 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Green Solid