CAS 2894-67-9|@delorazepam|Delorazepam|7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one|delorazepam|7-氯-5-(2-氯苯基)-1,3-二氢-2H-1,4-苯并二氮杂卓-2-酮|Delorazepam|地洛西泮|7-Chlor...

General Information

Structure

Molecular Formula

C₁₅H₁₀Cl₂N₂O

Molecular Mass

305.1587

Exact Mass

304.01701831

Charge

InChI

InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

InChIKey

CHIFCDOIPRCHCF-UHFFFAOYSA-N

Canonic Smiles

O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl

Isomeric Smiles

Clc1cc2C(=NCC(=O)Nc2cc1)c1c(Cl)cccc1

Calculated Properties

JChem

Acid pKa

12.293636

H Acceptors

H Donor

LogD (pH = 5.5)

3.8159113

LogD (pH = 7.4)

3.816058

Log P

3.816065

Molar Refractivity

81.5008

Polarizability

30.377464

Polar Surface Area

41.46

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.46

LOG S

-4.68

Solubility (Water)

6.42e-03 g/l

Data Source

Names and Identifiers

IUPAC Traditional name

@delorazepam delorazepam 7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Synonyms

Delorazepam7-氯-5-(2-氯苯基)-1,3-二氢-2H-1,4-苯并二氮杂卓-2-酮Delorazepam地洛西泮7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-oneRo 5-30272'-Chloronordiazepam7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2(1H)-oneChlordemethyldiazepamNSC 169895RV 12165Aurazepam2-Chlorophenyl- N -desmethyldiazepam; ChloronordiazepamBriantum

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

17925

PubChem SID

1609647612489415146504957

CAS Number

MDL Number

Chemspider ID

CHEMBL

DrugBank ID

EC Number

Wikipedia Title

Unique Ingredient Identifier

O91W32476G

KEGG ID

D07784

Registration numbers

Properties

Safety Information

dust mask type N95 (US), Eyeshields, Gloves

DF2367500

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB01511

Drug information: illicit; experimental

Wikipedia

Delorazepam

TRC

D230675

Controlled Substance.

Molecule Details

References

PubChem Literature

From Data Sources

• Ger. Pat., 1974, 2 519 318; CA, 84, 31152, (pivalate)

• Bandoli, G. et al., J.C.S. Perkin 2, 1976, 413, (cryst struct)

• De Angelis, L., Drugs of Today (Barcelona), 1979, 15, 173, (rev)

• Bogatskii, A.V. et al., Khim.-Farm. Zh., 1977, 11, 85, (synth)

• Chananont, P. et al., Acta Cryst. B, 1981, 37, 1371, (cryst struct)

• Kondo, T. et al., Ther. Drug Monit., 1993, 15, 35, (hplc)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 7th edn., Akademie-Verlag, 1994, 4330; 4331, (synonyms)

• Jurand, A. et al., Pharmacol. Toxicol., 1994, 74, 228, (tox)

• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 675

• Homan, R.W. et al., Antiepileptic Drugs, (Eds. Levy, R. et al), Raven Press, New York, 1989, 841

• Quaglio, M.P. et al., Farmaco, Ed. Prat., 1981, 36, 487, (glc)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

@delorazepam delorazepam 7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Synonyms

IUPAC name

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

Registration numbers

PubChem CID

17925

PubChem SID

1609647612489415146504957

CAS Number

MDL Number

Chemspider ID

CHEMBL

DrugBank ID

EC Number

Wikipedia Title

Unique Ingredient Identifier

O91W32476G

KEGG ID

D07784

Molecule Details

DrugBank

DB01511

Drug information: illicit; experimental

Wikipedia

Delorazepam

TRC

D230675

Controlled Substance.

References

PubChem Literature

From Data Sources

• Ger. Pat., 1974, 2 519 318; CA, 84, 31152, (pivalate)

• Bandoli, G. et al., J.C.S. Perkin 2, 1976, 413, (cryst struct)

• De Angelis, L., Drugs of Today (Barcelona), 1979, 15, 173, (rev)

• Bogatskii, A.V. et al., Khim.-Farm. Zh., 1977, 11, 85, (synth)

• Chananont, P. et al., Acta Cryst. B, 1981, 37, 1371, (cryst struct)

• Kondo, T. et al., Ther. Drug Monit., 1993, 15, 35, (hplc)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 7th edn., Akademie-Verlag, 1994, 4330; 4331, (synonyms)

• Jurand, A. et al., Pharmacol. Toxicol., 1994, 74, 228, (tox)

• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 675

• Homan, R.W. et al., Antiepileptic Drugs, (Eds. Levy, R. et al), Raven Press, New York, 1989, 841

• Quaglio, M.P. et al., Farmaco, Ed. Prat., 1981, 36, 487, (glc)

Bioactivity

PubChem BioAssay

Properties

Safety Information

dust mask type N95 (US), Eyeshields, Gloves

DF2367500

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Molecule

ID:1301