-
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 and InChIs
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
-
Cite this record
CBID:24071 http://www.chembase.cn/molecule-24071.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
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 cm3
|
Polarizability
|
14.517888 Å3
|
Polar Surface Area
|
24.39 Å2
|
Rotatable Bonds
|
0
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
|
IRRITANT
|
Show
data source
|
|
MSDS Link
|
|
TSCA Listed
|
false
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent