1-(cyclopropylmethyl)-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 285290
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N1(c2c(NCC1)cccc2)CC1CC1
• Canonical SMILES: c1ccc2c(c1)N(CCN2)CC1CC1
• InChI: InChI=1S/C12H16N2/c1-2-4-12-11(3-1)13-7-8-14(12)9-10-5-6-10/h1-4,10,13H,5-9H2
• InChIKey: HGXGFCJGLXEFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoxaline
• Synonyms: 1-(cyclopropylmethyl)-1,2,3,4-tetrahydroquinoxaline

Database IDs

• MDL Number: MFCD09026559
• PubChem SID: 180670821
• PubChem CID: 16244592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.103413
• LogD (pH = 7.4): 2.162315
• Log P: 2.16312
• Molar Refractivity: 60.6534 cm^3
• Polarizability: 22.212364 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%