1,3-dimethyl propanedicarboximidate dihydrochloride

• ChemBase ID: 293036
• Molecular Formular: C5H12Cl2N2O2
• Molecular Mass: 203.06698
• Monoisotopic Mass: 202.02758299
• SMILES: N=C(OC)CC(=N)OC.Cl.Cl
• Canonical SMILES: COC(=N)CC(=N)OC.Cl.Cl
• InChI: InChI=1S/C5H10N2O2.2ClH/c1-8-4(6)3-5(7)9-2;;/h6-7H,3H2,1-2H3;2*1H
• InChIKey: ZYBFEKQCCYBQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl propanedicarboximidate dihydrochloride
• IUPAC Traditional name: 1,3-dimethyl propanedicarboximidate dihydrochloride
• Synonyms: Dimethyl malonimidate dihydrochloride

Database IDs

• CAS Number: 71160-05-9
• PubChem SID: 180678567
• PubChem CID: 12896693

CALCULATED PROPERTIES

• Acid pKa: 19.494213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1414254
• LogD (pH = 7.4): -0.16968481
• Log P: -0.080139466
• Molar Refractivity: 54.0078 cm^3
• Polarizability: 12.826304 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%