1-(2-aminoethyl)-3-methyl-1,2-dihydroquinoxalin-2-one hydrochloride

• ChemBase ID: 245709
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCN.Cl
• Canonical SMILES: NCCn1c2ccccc2nc(c1=O)C.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-8-11(15)14(7-6-12)10-5-3-2-4-9(10)13-8;/h2-5H,6-7,12H2,1H3;1H
• InChIKey: RLTYWBWLZRNMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144125
• PubChem SID: 164301619
• PubChem CID: 71757775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6078122
• LogD (pH = 7.4): -1.2920202
• Log P: 0.29603752
• Molar Refractivity: 60.0203 cm^3
• Polarizability: 22.23361 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%