4-chloro-6-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 48610
• Molecular Formular: C11H10ClN5
• Molecular Mass: 247.6836
• Monoisotopic Mass: 247.06247303
• SMILES: c1(N2c3c(CC2)cccc3)nc(nc(n1)Cl)N
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C11H10ClN5/c12-9-14-10(13)16-11(15-9)17-6-5-7-3-1-2-4-8(7)17/h1-4H,5-6H2,(H2,13,14,15,16)
• InChIKey: ZVEFOUADYLWOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-(2,3-dihydro-1H-indol-1-yl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD13561905
• PubChem SID: 162053373
• PubChem CID: 53410089

CALCULATED PROPERTIES

• Acid pKa: 15.440298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.996373
• LogD (pH = 7.4): 2.9964182
• Log P: 2.9964187
• Molar Refractivity: 69.3051 cm^3
• Polarizability: 24.431507 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