4-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 60862
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: c1(N2c3c(CC2)cccc3)nc(ncn1)N
• Canonical SMILES: Nc1ncnc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C11H11N5/c12-10-13-7-14-11(15-10)16-6-5-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H2,12,13,14,15)
• InChIKey: AVAFAFDOURGYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(2,3-Dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 879615-84-6
• MDL Number: MFCD07157551
• PubChem SID: 162026603
• PubChem CID: 6457424

CALCULATED PROPERTIES

• Acid pKa: 15.744712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0794072
• LogD (pH = 7.4): 2.087761
• Log P: 2.0878685
• Molar Refractivity: 63.8065 cm^3
• Polarizability: 22.396646 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false