1-(3-aminopropyl)-3-methyl-1,2-dihydroquinoxalin-2-one dihydrochloride

• ChemBase ID: 246027
• Molecular Formular: C12H17Cl2N3O
• Molecular Mass: 290.18888
• Monoisotopic Mass: 289.07486754
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCN.Cl.Cl
• Canonical SMILES: NCCCn1c(=O)c(C)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C12H15N3O.2ClH/c1-9-12(16)15(8-4-7-13)11-6-3-2-5-10(11)14-9;;/h2-3,5-6H,4,7-8,13H2,1H3;2*1H
• InChIKey: BJSALUWXEIWDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-3-methyl-1,2-dihydroquinoxalin-2-one dihydrochloride
• IUPAC Traditional name: 1-(3-aminopropyl)-3-methylquinoxalin-2-one dihydrochloride
• Synonyms: 1-(3-aminopropyl)-3-methyl-1,2-dihydroquinoxalin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD23144201
• PubChem SID: 164301937
• PubChem CID: 71757859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6525152
• LogD (pH = 7.4): -1.9278595
• Log P: 0.35599726
• Molar Refractivity: 64.8857 cm^3
• Polarizability: 24.075361 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.906

Product Information

• Purity: 95%