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MFCD00153781 molecular structure
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7-chloro-5-(4-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase ID: 130680
Molecular Formular: C15H10Cl2N2O
Molecular Mass: 305.1587
Monoisotopic Mass: 304.01701831
SMILES and InChIs

SMILES:
c1cc(ccc1C1=NCC(=O)Nc2c1cc(cc2)Cl)Cl
Canonical SMILES:
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccc(cc1)Cl
InChI:
InChI=1S/C15H10Cl2N2O/c16-10-3-1-9(2-4-10)15-12-7-11(17)5-6-13(12)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)
InChIKey:
XKAHDJVCUSNHTE-UHFFFAOYSA-N

Cite this record

CBID:130680 http://www.chembase.cn/molecule-130680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-5-(4-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC Traditional name
7-chloro-5-(4-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Synonyms
Desmethyl-4′-chlorodiazepam
7-氯-5-(4-氯苯基)-1,3-二氢-2H-1,4-苯并二氮杂-2-酮
脱甲基Ro 05-4864
脱甲基-4′-氯地西泮
MDL Number
MFCD00153781
PubChem SID
24892415
162224958
PubChem CID
623918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C150 external link Add to cart Please log in.
Data Source Data ID
PubChem 623918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.299827  H Acceptors
H Donor LogD (pH = 5.5) 3.8157485 
LogD (pH = 7.4) 3.816056  Log P 3.816065 
Molar Refractivity 81.5008 cm3 Polarizability 30.367355 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: insoluble expand Show data source
Apperance
light tan solid expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Purity
>96% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C150 external link
Application
放射性同位素标记的氯地西泮的前体

REFERENCES

REFERENCES

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PATENTS

PATENTS

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