3-chloro-N-(cyclopropylmethyl)quinoxalin-2-amine

• ChemBase ID: 83084
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(c(nc2ccccc12)Cl)NCC1CC1
• Canonical SMILES: Clc1nc2ccccc2nc1NCC1CC1
• InChI: InChI=1S/C12H12ClN3/c13-11-12(14-7-8-5-6-8)16-10-4-2-1-3-9(10)15-11/h1-4,8H,5-7H2,(H,14,16)
• InChIKey: ZABZWMHQROARPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(cyclopropylmethyl)quinoxalin-2-amine
• IUPAC Traditional name: 3-chloro-N-(cyclopropylmethyl)quinoxalin-2-amine
• Synonyms: N2-cyclopropylmethyl-3-chloroquinoxalin-2-amine

Database IDs

• MDL Number: MFCD00115059
• PubChem SID: 162070203
• PubChem CID: 2779569

CALCULATED PROPERTIES

• Acid pKa: 17.434008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9709558
• LogD (pH = 7.4): 2.971111
• Log P: 2.9711132
• Molar Refractivity: 65.7658 cm^3
• Polarizability: 25.771288 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true