2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 3713
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: CC1=C(N2CC2)C(=O)C(=C(N2CC2)C1=O)CO
• Canonical SMILES: OCC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C
• InChI: InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3
• InChIKey: JKDLOGLNPDVUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione

Database IDs

• PubChem SID: 46504603; 160967151
• PubChem CID: 394347

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48902714
• LogD (pH = 7.4): -0.48902678
• Log P: -0.48902678
• Molar Refractivity: 64.9681 cm^3
• Polarizability: 23.255564 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.22
• LOG S: -0.72
• Solubility (Water): 4.42e+01 g/l

DETAILS

DrugBank - DB04090

Drug information: experimental