CAS 62780-89-6|1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one|1-(3-chloropropyl)-3H-1,3-benzodiazol-2-one|1-(3-chloropropyl)-1H-benzo[d]imidazol-2(3H)-one|1-(3-Chloropropyl)-1,3-dihydro-2H-...

General Information

Structure

Molecular Formula

C₁₀H₁₁ClN₂O

Molecular Mass

210.66014

Exact Mass

210.05599066

Charge

InChI

InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)

InChIKey

GUMPYDGUYXOYML-UHFFFAOYSA-N

Canonic Smiles

ClCCCn1c(=O)[nH]c2c1cccc2

Isomeric Smiles

n1(c2ccccc2[nH]c1=O)CCCCl

Calculated Properties

JChem

Acid pKa

12.915192

H Acceptors

H Donor

LogD (pH = 5.5)

1.9148583

LogD (pH = 7.4)

1.914857

Log P

1.9148583

Molar Refractivity

57.3194

Polarizability

21.125153

Polar Surface Area

32.34

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

IUPAC Traditional name

1-(3-chloropropyl)-3H-1,3-benzodiazol-2-one

Synonyms

1-(3-chloropropyl)-1H-benzo[d]imidazol-2(3H)-one1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Registration numbers

Properties

Product Information

Purity

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• CAS Number

• PubChem SID

• PubChem CID

• MDL Number

Properties

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:89876