5,7-dimethyl-2,3-dihydro-1H-1,4-diazepine; perchloric acid

• ChemBase ID: 24071
• Molecular Formular: C7H13ClN2O4
• Molecular Mass: 224.64212
• Monoisotopic Mass: 224.05638459
• SMILES: C1=C(NCCN=C1C)C.O[Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.CC1=CC(=NCCN1)C
• InChI: InChI=1S/C7H12N2.ClHO4/c1-6-5-7(2)9-4-3-8-6;2-1(3,4)5/h5,8H,3-4H2,1-2H3;(H,2,3,4,5)
• InChIKey: LSBOWQYDCRFWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2,3-dihydro-1H-1,4-diazepine; perchloric acid
• IUPAC Traditional name: 5,7-dimethyl-2,3-dihydro-1H-1,4-diazepine; perchloric acid
• Synonyms: 5,7-Dimethyl-2,3-dihydro-1H-[1,4]diazepine perchlorate

Database IDs

• CAS Number: 38772-18-8
• MDL Number: MFCD00047652
• PubChem SID: 160987378
• PubChem CID: 81730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1947906
• LogD (pH = 7.4): -2.6182086
• Log P: 0.20471184
• Molar Refractivity: 40.0562 cm^3
• Polarizability: 14.517888 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false